La3AlCrS7

高熵材料 HEA

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

Materials Project API

Basic Information

Formula

La3AlCrS7

MP-ID

mp-861904

Elements

Sites

Density

4.3751

g/cm³

Volume

546.65

Å³

Cell a

10.2141

Cell b

10.2141

Cell c

6.0504

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3

Point Group

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

0.5924

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0152

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

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

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadcpsf aaadonyv aaadvzrc aaaesqih aaafbmsi

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

3D Crystal Structure Rendering

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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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