Ce3AlCrS7

高熵材料 HEA

MP-ID: mp-866516 · Space group: P6_3 (#173)

Materials Project API

Basic Information

Formula

Ce3AlCrS7

MP-ID

mp-866516

Elements

Sites

Density

4.5575

g/cm³

Volume

527.43

Å³

Cell a

10.0509

Cell b

10.0509

Cell c

6.0288

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
10.16	8.7043	15.1	(1,0,-1,0)
17.65	5.0254	1.4	(2,-1,-1,0)
17.90	4.9561	42.6	(1,0,-1,1)
20.41	4.3521	13.0	(2,0,-2,0)
23.04	3.8602	31.6	(2,-1,-1,1)
25.24	3.5287	100.0	(2,0,-2,1)
27.10	3.2899	24.7	(3,-1,-2,0)
27.10	3.2899	12.3	(2,1,-3,0)
29.64	3.0144	18.6	(0,0,0,2)
30.97	2.8879	12.6	(3,-1,-2,1)
31.41	2.8484	2.6	(1,0,-1,2)
34.30	2.6144	39.0	(3,0,-3,1)
34.70	2.5850	24.8	(2,-1,-1,2)
35.73	2.5127	37.8	(4,-2,-2,0)
36.25	2.4780	46.9	(2,0,-2,2)
37.25	2.4141	25.7	(4,-1,-3,0)
40.24	2.2411	44.3	(4,-1,-3,1)
40.59	2.2225	32.6	(3,-1,-2,2)
41.50	2.1761	4.1	(4,0,-4,0)
43.28	2.0904	7.0	(3,0,-3,2)
44.25	2.0468	9.3	(4,0,-4,1)
45.42	1.9969	3.7	(5,-2,-3,0)
46.37	1.9581	4.7	(1,0,-1,3)
47.08	1.9301	8.8	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-1.83462

eV/atom

Energy/atom

-6.84889

eV/atom

Energy above Hull

0.0436

eV/atom

Uncorrected Energy

-6.5555

eV/atom

Volume/atom

21.98

Å³

c/a Ratio

0.5998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9676

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009420

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

0.0857

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.812%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6394

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-78.578

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7755

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadbatg aaadmfio aaadwajn aaaesmmc aaafcidv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866516

Reference Citation

The crystal structure and related material properties of Ce3AlCrS7 were obtained from the Materials Project database (MP-ID: mp-866516, 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_Ce3AlCrS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.05084603
_cell_length_b   10.05084603
_cell_length_c   6.02874600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000020
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce3AlCrS7
_chemical_formula_sum   'Ce6 Al2 Cr2 S14'
_cell_volume   527.42760635
_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
  Ce  Ce0  1  0.14094400  0.37121200  0.24382400  1.0
  Ce  Ce1  1  0.85905600  0.62878800  0.74382400  1.0
  Ce  Ce2  1  0.62878800  0.76973200  0.24382400  1.0
  Ce  Ce3  1  0.23026800  0.85905600  0.24382400  1.0
  Ce  Ce4  1  0.76973200  0.14094400  0.74382400  1.0
  Ce  Ce5  1  0.37121200  0.23026800  0.74382400  1.0
  Al  Al6  1  0.33333300  0.66666700  0.66525500  1.0
  Al  Al7  1  0.66666700  0.33333300  0.16525500  1.0
  Cr  Cr8  1  0.00000000  0.00000000  0.02732900  1.0
  Cr  Cr9  1  0.00000000  0.00000000  0.52732900  1.0
  S  S10  1  0.33333300  0.66666700  0.03562700  1.0
  S  S11  1  0.66666700  0.33333300  0.53562700  1.0
  S  S12  1  0.42078400  0.51636200  0.51664100  1.0
  S  S13  1  0.57921600  0.48363800  0.01664100  1.0
  S  S14  1  0.48363800  0.90442200  0.51664100  1.0
  S  S15  1  0.09557800  0.57921600  0.51664100  1.0
  S  S16  1  0.90442200  0.42078400  0.01664100  1.0
  S  S17  1  0.51636200  0.09557800  0.01664100  1.0
  S  S18  1  0.08938000  0.23185200  0.78372000  1.0
  S  S19  1  0.91062000  0.76814800  0.28372000  1.0
  S  S20  1  0.76814800  0.85752800  0.78372000  1.0
  S  S21  1  0.14247200  0.91062000  0.78372000  1.0
  S  S22  1  0.85752800  0.08938000  0.28372000  1.0
  S  S23  1  0.23185200  0.14247200  0.28372000  1.0

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