Sm6Fe6As6O5F

High-Entropy Materials HEA

MP-ID: mp-697821 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Sm6Fe6As6O5F

MP-ID

mp-697821

Elements

Sites

Density

6.7613

g/cm³

Volume

877.15

Å³

Cell a

12.0174

Cell b

8.0317

Cell c

9.9306

α Angle

66.22

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic 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
9.73	9.0877	11.1	(0,0,1)
24.22	3.6750	3.0	(0,2,0)
24.24	3.6714	3.0	(0,2,2)
24.28	3.6655	5.8	(3,0,1)
29.49	3.0292	9.5	(0,0,3)
29.67	3.0111	49.8	(0,2,-1)
29.71	3.0071	50.3	(0,2,3)
29.73	3.0048	100.0	(3,0,2)
31.55	2.8361	45.1	(3,2,1)
33.08	2.7080	22.3	(3,2,0)
33.10	2.7066	22.1	(3,2,2)
37.15	2.4199	8.9	(0,2,-2)
37.20	2.4168	8.8	(0,2,4)
37.21	2.4162	17.3	(3,0,3)
37.36	2.4069	26.5	(3,2,-1)
37.39	2.4049	26.3	(3,2,3)
39.67	2.2719	3.1	(0,0,4)
45.16	2.0079	33.7	(0,4,2)
45.28	2.0029	33.2	(6,0,0)
45.86	1.9785	4.0	(0,2,-3)
45.92	1.9763	4.0	(0,2,5)
45.92	1.9762	7.8	(3,0,4)
50.19	1.8175	9.9	(0,0,5)
51.52	1.7740	25.1	(3,2,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.68082

eV/atom

Energy/atom

-7.25610

eV/atom

Energy above Hull

0.2718

eV/atom

Uncorrected Energy

-6.5297

eV/atom

Volume/atom

18.27

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

45.3931

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.4989

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.4621

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.160%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8668

smaller = more stable mixing

VEC

5.292

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9313

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaccagz aaaedwsb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-697821

Reference Citation

The crystal structure and related material properties of Sm6Fe6As6O5F were obtained from the Materials Project database (MP-ID: mp-697821, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sm6Fe6As6O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.01738900
_cell_length_b   8.03172900
_cell_length_c   9.93058630
_cell_angle_alpha   66.22297277
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm6Fe6As6O5F
_chemical_formula_sum   'Sm12 Fe12 As12 O10 F2'
_cell_volume   877.14777357
_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
  Sm  Sm0  1  0.08266000  0.31078100  0.12814200  1.0
  Sm  Sm1  1  0.41734000  0.31078100  0.12814200  1.0
  Sm  Sm2  1  0.75000000  0.32081300  0.13183000  1.0
  Sm  Sm3  1  0.07384100  0.80744300  0.13526500  1.0
  Sm  Sm4  1  0.42615900  0.80744300  0.13526500  1.0
  Sm  Sm5  1  0.75000000  0.79513300  0.13641400  1.0
  Sm  Sm6  1  0.25000000  0.67918700  0.86817000  1.0
  Sm  Sm7  1  0.58266000  0.68921900  0.87185800  1.0
  Sm  Sm8  1  0.91734000  0.68921900  0.87185800  1.0
  Sm  Sm9  1  0.25000000  0.20486700  0.86358600  1.0
  Sm  Sm10  1  0.57384100  0.19255700  0.86473500  1.0
  Sm  Sm11  1  0.92615900  0.19255700  0.86473500  1.0
  Fe  Fe12  1  0.08300300  0.37072100  0.49982900  1.0
  Fe  Fe13  1  0.41699700  0.37072100  0.49982900  1.0
  Fe  Fe14  1  0.75000000  0.37363000  0.50383900  1.0
  Fe  Fe15  1  0.25000000  0.62637000  0.49616100  1.0
  Fe  Fe16  1  0.58300300  0.62927900  0.50017100  1.0
  Fe  Fe17  1  0.91699700  0.62927900  0.50017100  1.0
  Fe  Fe18  1  0.08300100  0.87908200  0.49793000  1.0
  Fe  Fe19  1  0.41699900  0.87908200  0.49793000  1.0
  Fe  Fe20  1  0.75000000  0.87368200  0.50314400  1.0
  Fe  Fe21  1  0.25000000  0.12631800  0.49685600  1.0
  Fe  Fe22  1  0.58300100  0.12091800  0.50207000  1.0
  Fe  Fe23  1  0.91699900  0.12091800  0.50207000  1.0
  As  As24  1  0.25000000  0.46901600  0.31376900  1.0
  As  As25  1  0.58456100  0.46588700  0.31785600  1.0
  As  As26  1  0.91543900  0.46588700  0.31785600  1.0
  As  As27  1  0.08456100  0.53411300  0.68214400  1.0
  As  As28  1  0.41543900  0.53411300  0.68214400  1.0
  As  As29  1  0.75000000  0.53098400  0.68623100  1.0
  As  As30  1  0.25000000  0.96722600  0.31301400  1.0
  As  As31  1  0.58559700  0.96979800  0.31322300  1.0
  As  As32  1  0.91440300  0.96979800  0.31322300  1.0
  As  As33  1  0.08559700  0.03020200  0.68677700  1.0
  As  As34  1  0.41440300  0.03020200  0.68677700  1.0
  As  As35  1  0.75000000  0.03277400  0.68698600  1.0
  O  O36  1  0.25000000  0.37513100  0.99913800  1.0
  O  O37  1  0.58482700  0.37150800  0.99827600  1.0
  O  O38  1  0.91517300  0.37150800  0.99827600  1.0
  O  O39  1  0.08482700  0.62849200  0.00172400  1.0
  O  O40  1  0.41517300  0.62849200  0.00172400  1.0
  O  O41  1  0.75000000  0.62486900  0.00086200  1.0
  O  O42  1  0.58698600  0.87898200  0.00169700  1.0
  O  O43  1  0.91301400  0.87898200  0.00169700  1.0
  O  O44  1  0.08698600  0.12101800  0.99830300  1.0
  O  O45  1  0.41301400  0.12101800  0.99830300  1.0
  F  F46  1  0.25000000  0.87448000  0.00092100  1.0
  F  F47  1  0.75000000  0.12552000  0.99907900  1.0

Get direct link