La5FeRe3O16

High-Entropy Materials HEA

MP-ID: mp-698096 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

La5FeRe3O16

MP-ID

mp-698096

Elements

Sites

Density

7.8015

g/cm³

Volume

666.21

Å³

Cell a

5.7060

Cell b

11.4428

Cell c

11.4013

α Angle

63.77

β Angle

90.27

γ Angle

93.60

Space Group

P-1

Point Group

-1

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
15.57	5.6929	3.4	(1,0,0)
15.58	5.6893	3.6	(0,1,2)
17.30	5.1252	17.4	(1,-1,0)
17.35	5.1118	12.4	(0,0,2)
18.31	4.8455	22.3	(0,2,2)
18.34	4.8386	28.0	(1,1,0)
21.99	4.0424	11.6	(1,-1,-2)
22.19	4.0063	4.6	(1,1,2)
22.56	3.9419	18.9	(1,-2,0)
22.62	3.9310	13.5	(0,1,-2)
23.08	3.8531	7.7	(1,0,2)
23.64	3.7643	12.4	(1,-2,-2)
23.69	3.7558	16.9	(1,0,-2)
24.59	3.6197	11.0	(1,2,2)
26.97	3.3062	28.9	(1,-1,2)
28.08	3.1779	66.3	(1,-3,-2)
28.17	3.1677	65.1	(1,1,-2)
29.55	3.0232	100.0	(1,3,2)
29.59	3.0191	7.0	(1,-3,0)
29.66	3.0119	4.9	(0,2,-2)
31.43	2.8464	75.1	(2,0,0)
31.45	2.8446	74.3	(0,2,4)
32.06	2.7916	5.1	(2,-1,0)
32.12	2.7865	7.1	(0,1,4)

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Energy Properties

Formation Energy/atom

-2.95314

eV/atom

Energy/atom

-8.93961

eV/atom

Energy above Hull

0.0492

eV/atom

Uncorrected Energy

-8.4097

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

2.2825

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.640

Element Family

Metalloid-Nonmetal

Solute Fraction

0.360

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9907

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2367

J/mol·K

Ω Parameter

2.5213

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9844

smaller = more stable mixing

VEC

4.320

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.487

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7146

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (4)

aaachtdg aaacwujt aaadrijh aaafcnib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-698096

Reference Citation

The crystal structure and related material properties of La5FeRe3O16 were obtained from the Materials Project database (MP-ID: mp-698096, 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_La5FeRe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.70602541
_cell_length_b   11.44275041
_cell_length_c   11.40130490
_cell_angle_alpha   63.76679291
_cell_angle_beta   90.27054952
_cell_angle_gamma   93.59917986
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La5FeRe3O16
_chemical_formula_sum   'La10 Fe2 Re6 O32'
_cell_volume   666.20994524
_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
  La  La0  1  0.99988400  0.50008300  0.24992100  1.0
  La  La1  1  0.00000900  0.50000300  0.75002700  1.0
  La  La2  1  0.02381900  0.19678700  0.15813800  1.0
  La  La3  1  0.02426600  0.19743700  0.65762400  1.0
  La  La4  1  0.97562000  0.80254900  0.84217800  1.0
  La  La5  1  0.97610600  0.80315200  0.34221300  1.0
  La  La6  1  0.50313600  0.20748600  0.91214900  1.0
  La  La7  1  0.50317400  0.20726100  0.41316200  1.0
  La  La8  1  0.49663900  0.79280000  0.08681300  1.0
  La  La9  1  0.49698000  0.79237200  0.58785400  1.0
  Fe  Fe10  1  0.50001200  0.99997200  0.24995100  1.0
  Fe  Fe11  1  0.49981800  0.99992500  0.74993900  1.0
  Re  Re12  1  0.99958900  0.99994100  0.49983400  1.0
  Re  Re13  1  0.00034400  0.00006300  0.00014100  1.0
  Re  Re14  1  0.44481700  0.60478900  0.92014600  1.0
  Re  Re15  1  0.44423500  0.60570600  0.41944400  1.0
  Re  Re16  1  0.55566600  0.39426600  0.08051400  1.0
  Re  Re17  1  0.55527700  0.39526200  0.57989900  1.0
  O  O18  1  0.30615700  0.43426500  0.93778000  1.0
  O  O19  1  0.30613100  0.43581500  0.43695800  1.0
  O  O20  1  0.69391400  0.56425700  0.06301300  1.0
  O  O21  1  0.69387000  0.56573200  0.56226800  1.0
  O  O22  1  0.22117100  0.67446700  0.77536000  1.0
  O  O23  1  0.22041100  0.67478600  0.27501300  1.0
  O  O24  1  0.77942900  0.32521700  0.22503500  1.0
  O  O25  1  0.77900500  0.32557000  0.72462600  1.0
  O  O26  1  0.54992500  0.79873300  0.87471900  1.0
  O  O27  1  0.54678400  0.80275300  0.37182700  1.0
  O  O28  1  0.45313500  0.19731900  0.12810600  1.0
  O  O29  1  0.45005800  0.20126100  0.62528000  1.0
  O  O30  1  0.92144800  0.81630500  0.05255200  1.0
  O  O31  1  0.92004300  0.81599900  0.55268100  1.0
  O  O32  1  0.08003600  0.18386700  0.94744800  1.0
  O  O33  1  0.07854100  0.18377200  0.44748400  1.0
  O  O34  1  0.23101000  0.63502500  0.03413000  1.0
  O  O35  1  0.23222900  0.63602900  0.53375800  1.0
  O  O36  1  0.76807000  0.36392300  0.96630600  1.0
  O  O37  1  0.76874000  0.36505400  0.46587800  1.0
  O  O38  1  0.69723700  0.63432000  0.79504300  1.0
  O  O39  1  0.69699900  0.63558800  0.29503000  1.0
  O  O40  1  0.30304800  0.36445600  0.20510500  1.0
  O  O41  1  0.30285400  0.36565900  0.70489200  1.0
  O  O42  1  0.81047500  0.99605600  0.65481400  1.0
  O  O43  1  0.81843800  0.99681200  0.15370700  1.0
  O  O44  1  0.18178200  0.00320400  0.34634600  1.0
  O  O45  1  0.18939100  0.00385500  0.84516400  1.0
  O  O46  1  0.71354800  0.03905200  0.39413100  1.0
  O  O47  1  0.71725200  0.03952300  0.89204600  1.0
  O  O48  1  0.28276700  0.96044900  0.60782000  1.0
  O  O49  1  0.28670800  0.96102600  0.10573200  1.0

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