Sr3La2Mn6(O2F)6

High-Entropy Materials HEA

MP-ID: mp-1173236 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sr3La2Mn6(O2F)6

MP-ID

mp-1173236

Elements

Sites

Density

5.0559

g/cm³

Volume

772.66

Å³

Cell a

5.8260

Cell b

5.8163

Cell c

22.8289

α Angle

89.89

β Angle

90.15

γ Angle

92.76

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
3.87	22.8287	54.9	(0,0,1)
7.75	11.4144	12.6	(0,0,2)
15.23	5.8192	22.3	(1,0,0)
15.25	5.8095	22.0	(0,1,0)
15.53	5.7072	9.1	(0,0,4)
15.71	5.6423	5.5	(1,0,-1)
15.73	5.6354	4.0	(1,0,1)
15.73	5.6325	5.1	(0,1,1)
15.75	5.6277	4.2	(0,1,-1)
17.09	5.1897	3.1	(1,0,-2)
17.11	5.1812	3.2	(0,1,2)
17.12	5.1790	3.5	(1,0,2)
17.14	5.1738	3.9	(0,1,-2)
19.18	4.6282	9.1	(1,0,-3)
19.20	4.6216	10.2	(0,1,3)
19.22	4.6168	14.8	(1,0,3)
19.24	4.6137	11.9	(0,1,-3)
19.44	4.5658	4.3	(0,0,5)
21.08	4.2140	7.0	(1,-1,0)
21.43	4.1463	2.5	(1,-1,-1)
21.45	4.1417	1.7	(1,-1,1)
21.78	4.0798	2.0	(1,0,-4)
21.81	4.0749	2.7	(0,1,4)
21.84	4.0694	3.0	(1,0,4)

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Energy Properties

Formation Energy/atom

-2.87347

eV/atom

Energy/atom

-7.72810

eV/atom

Energy above Hull

0.2470

eV/atom

Uncorrected Energy

-7.0031

eV/atom

Volume/atom

13.32

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

48.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.414

Element Family

Metalloid-Nonmetal

Solute Fraction

0.586

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.4362

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.9405

J/mol·K

Ω Parameter

16.8719

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.991%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1536

smaller = more stable mixing

VEC

4.552

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.381

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8924

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecwhn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1173236

Reference Citation

The crystal structure and related material properties of Sr3La2Mn6(O2F)6 were obtained from the Materials Project database (MP-ID: mp-1173236, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Sr3La2Mn6(O2F)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82594525
_cell_length_b   5.81625874
_cell_length_c   22.82885507
_cell_angle_alpha   89.89046542
_cell_angle_beta   90.15135673
_cell_angle_gamma   92.75846607
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3La2Mn6(O2F)6
_chemical_formula_sum   'Sr6 La4 Mn12 O24 F12'
_cell_volume   772.66016948
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sr  Sr0  1  0.03172700  0.51118500  0.08488600  1.0
  Sr  Sr1  1  0.02006400  0.51446700  0.41696000  1.0
  Sr  Sr2  1  0.01827700  0.51316700  0.74397600  1.0
  Sr  Sr3  1  0.50855400  0.00626000  0.09116800  1.0
  Sr  Sr4  1  0.50248900  0.00738300  0.42487400  1.0
  Sr  Sr5  1  0.47687600  0.99516000  0.73869500  1.0
  La  La6  1  0.45489600  0.00538900  0.92089800  1.0
  La  La7  1  0.96681400  0.48124600  0.24825300  1.0
  La  La8  1  0.97234300  0.48087900  0.58320600  1.0
  La  La9  1  0.96961300  0.50704500  0.91960900  1.0
  Mn  Mn10  1  0.00349800  0.99202700  0.00187700  1.0
  Mn  Mn11  1  0.03239200  0.99446400  0.17062700  1.0
  Mn  Mn12  1  0.99336000  0.98351600  0.33250000  1.0
  Mn  Mn13  1  0.03420200  0.99543400  0.50192200  1.0
  Mn  Mn14  1  0.00371900  0.99851600  0.66230400  1.0
  Mn  Mn15  1  0.46697000  0.50610200  0.17050900  1.0
  Mn  Mn16  1  0.46725300  0.50830900  0.50158900  1.0
  Mn  Mn17  1  0.47557000  0.49356400  0.83156800  1.0
  Mn  Mn18  1  0.48706700  0.51155100  0.00106400  1.0
  Mn  Mn19  1  0.51488700  0.51914900  0.33197600  1.0
  Mn  Mn20  1  0.50203600  0.49805300  0.66239400  1.0
  Mn  Mn21  1  0.02498400  0.00122200  0.83129600  1.0
  O  O22  1  0.98302000  0.07483000  0.25205900  1.0
  O  O23  1  0.97288400  0.07000000  0.58136400  1.0
  O  O24  1  0.99562700  0.08164800  0.91537300  1.0
  O  O25  1  0.21806900  0.72600700  0.98287100  1.0
  O  O26  1  0.20642300  0.70918600  0.17915300  1.0
  O  O27  1  0.19378200  0.70984300  0.51263400  1.0
  O  O28  1  0.20592900  0.72376400  0.85182800  1.0
  O  O29  1  0.28274000  0.22330000  0.00574100  1.0
  O  O30  1  0.24882400  0.24986800  0.15757600  1.0
  O  O31  1  0.25820000  0.25297800  0.48980900  1.0
  O  O32  1  0.22169900  0.27986000  0.67077700  1.0
  O  O33  1  0.31411900  0.20451100  0.82669800  1.0
  O  O34  1  0.47729300  0.57169400  0.08543800  1.0
  O  O35  1  0.47616700  0.57602500  0.41555100  1.0
  O  O36  1  0.47759900  0.56458600  0.74956000  1.0
  O  O37  1  0.54848000  0.44274200  0.58106300  1.0
  O  O38  1  0.54089700  0.44142400  0.25099000  1.0
  O  O39  1  0.54359400  0.42182100  0.91538800  1.0
  O  O40  1  0.80243000  0.69854600  0.32651000  1.0
  O  O41  1  0.79904000  0.70269800  0.66048000  1.0
  O  O42  1  0.72189200  0.77212600  0.98537700  1.0
  O  O43  1  0.03019700  0.94358300  0.41629500  1.0
  O  O44  1  0.99329900  0.94341600  0.08536700  1.0
  O  O45  1  0.02342200  0.94074800  0.74967000  1.0
  F  F46  1  0.24365300  0.72844500  0.31581900  1.0
  F  F47  1  0.26733700  0.76129600  0.65294900  1.0
  F  F48  1  0.23632800  0.26538300  0.34234900  1.0
  F  F49  1  0.74092300  0.75478300  0.17573300  1.0
  F  F50  1  0.72273300  0.76563800  0.50453000  1.0
  F  F51  1  0.70897900  0.77588900  0.84590700  1.0
  F  F52  1  0.77616800  0.27739400  0.01406900  1.0
  F  F53  1  0.76524900  0.28450100  0.15376800  1.0
  F  F54  1  0.74710100  0.23769600  0.35272500  1.0
  F  F55  1  0.77693900  0.27787500  0.48517600  1.0
  F  F56  1  0.74583800  0.23971000  0.68410100  1.0
  F  F57  1  0.80753100  0.28229700  0.81981700  1.0

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