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La3AlCrS7

High-Entropy Materials HEA

MP-ID: mp-861904 · Space group: P6_3 (#173)

Basic Information

Formula
La3AlCrS7
MP-ID
mp-861904
Elements
4
Sites
24
Density
4.3751
g/cm³
Volume
546.65
ų
Cell a
10.2141
Å
Cell b
10.2141
Å
Cell c
6.0504
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3
Point Group
6
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.00 8.8456 14.0 (1,0,-1,0)
17.76 4.9939 43.7 (1,0,-1,1)
20.08 4.4228 12.6 (2,0,-2,0)
22.79 3.9026 32.7 (2,-1,-1,1)
24.94 3.5706 100.0 (2,0,-2,1)
26.66 3.3433 40.9 (3,-1,-2,0)
29.53 3.0252 19.0 (0,0,0,2)
30.55 2.9263 14.0 (3,-1,-2,1)
31.25 2.8624 2.6 (1,0,-1,2)
33.82 2.6506 15.0 (3,-3,0,1)
33.82 2.6506 30.0 (3,0,-3,1)
34.46 2.6028 25.5 (2,-1,-1,2)
35.14 2.5535 35.7 (4,-2,-2,0)
35.97 2.4970 46.3 (2,0,-2,2)
36.63 2.4533 25.7 (4,-1,-3,0)
39.64 2.2735 46.4 (4,-1,-3,1)
40.20 2.2432 34.7 (3,-1,-2,2)
40.80 2.2114 4.3 (4,0,-4,0)
42.83 2.1115 7.3 (3,0,-3,2)
43.58 2.0770 8.6 (4,0,-4,1)
44.65 2.0293 4.0 (5,-2,-3,0)
46.17 1.9663 5.2 (1,0,-1,3)
46.54 1.9513 7.7 (4,-2,-2,2)
47.08 1.9303 11.0 (5,-1,-4,0)
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Energy Properties

Formation Energy/atom
-2.00530
eV/atom
Energy/atom
-6.76934
eV/atom
Energy above Hull
0.0037
eV/atom
Uncorrected Energy
-6.4759
eV/atom
Volume/atom
22.78
ų
c/a Ratio
0.5924

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.0152
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.014660
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0751
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9387
J/mol·K
Ω Parameter
0.0898
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.411%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6468
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-78.070
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7755
SS Former
0
Phase Tendency
AM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-861904
Reference Citation

The crystal structure and related material properties of La3AlCrS7 were obtained from the Materials Project database (MP-ID: mp-861904, 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
Raw CIF Data
# generated using pymatgen
data_La3AlCrS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.21405243
_cell_length_b   10.21405243
_cell_length_c   6.05038200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000276
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3AlCrS7
_chemical_formula_sum   'La6 Al2 Cr2 S14'
_cell_volume   546.65028679
_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  0.14156800  0.37406500  0.24590800  1.0
  La  La1  1  0.85843200  0.62593500  0.74590800  1.0
  La  La2  1  0.62593500  0.76750300  0.24590800  1.0
  La  La3  1  0.23249700  0.85843200  0.24590800  1.0
  La  La4  1  0.76750300  0.14156800  0.74590800  1.0
  La  La5  1  0.37406500  0.23249700  0.74590800  1.0
  Al  Al6  1  0.33333300  0.66666700  0.66514100  1.0
  Al  Al7  1  0.66666700  0.33333300  0.16514100  1.0
  Cr  Cr8  1  0.00000000  0.00000000  0.02676400  1.0
  Cr  Cr9  1  0.00000000  0.00000000  0.52676400  1.0
  S  S10  1  0.33333300  0.66666700  0.03327800  1.0
  S  S11  1  0.66666700  0.33333300  0.53327800  1.0
  S  S12  1  0.41958000  0.51945200  0.52163000  1.0
  S  S13  1  0.58042000  0.48054800  0.02163000  1.0
  S  S14  1  0.48054800  0.90012900  0.52163000  1.0
  S  S15  1  0.09987100  0.58042000  0.52163000  1.0
  S  S16  1  0.90012900  0.41958000  0.02163000  1.0
  S  S17  1  0.51945200  0.09987100  0.02163000  1.0
  S  S18  1  0.08766100  0.22918300  0.77874900  1.0
  S  S19  1  0.91233900  0.77081700  0.27874900  1.0
  S  S20  1  0.77081700  0.85847800  0.77874900  1.0
  S  S21  1  0.14152200  0.91233900  0.77874900  1.0
  S  S22  1  0.85847800  0.08766100  0.27874900  1.0
  S  S23  1  0.22918300  0.14152200  0.27874900  1.0
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