CsCr5Te8

高熵材料 HEA 传统材料 TRA

MP-ID: mp-866025 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CsCr5Te8

MP-ID

mp-866025

Elements

Sites

Density

5.9372

g/cm³

Volume

395.39

Å³

Cell a

10.5294

Cell b

10.5294

Cell c

9.8145

α Angle

75.81

β Angle

75.81

γ Angle

22.04

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
8.84	10.0076	5.3	(1,1,0)
9.31	9.5034	12.5	(0,0,1)
11.12	7.9545	6.8	(1,1,1)
17.73	5.0038	1.1	(2,2,0)
17.85	4.9687	5.3	(2,2,1)
18.67	4.7517	4.2	(0,0,2)
22.35	3.9773	1.5	(2,2,2)
22.63	3.9290	1.1	(1,1,-2)
24.85	3.5828	1.1	(1,0,-1)
25.85	3.4467	8.1	(2,1,0)
26.00	3.4264	5.9	(3,3,1)
26.34	3.3832	1.9	(2,1,1)
26.72	3.3359	1.4	(3,3,0)
28.17	3.1678	37.5	(0,0,3)
28.60	3.1214	45.2	(3,3,2)
28.67	3.1140	100.0	(2,1,-1)
30.00	2.9787	77.8	(2,1,2)
30.14	2.9650	1.3	(1,0,-2)
30.54	2.9274	34.5	(3,3,-1)
33.81	2.6515	9.8	(3,3,3)
34.05	2.6332	16.7	(2,1,-2)
34.54	2.5966	1.0	(3,2,-1)
35.94	2.4985	22.1	(2,1,3)
36.58	2.4568	12.8	(3,3,-2)

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Energy Properties

Formation Energy/atom

-0.56858

eV/atom

Energy/atom

-5.87713

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2904

eV/atom

Volume/atom

28.24

Å³

c/a Ratio

0.9321

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.037940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8760

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2831

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.582%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3590

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7974

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadpfab aaadrktq aaaeskcl aaafwuvg aaagajjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-866025

Reference Citation

The crystal structure and related material properties of CsCr5Te8 were obtained from the Materials Project database (MP-ID: mp-866025, 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_CsCr5Te8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.52943575
_cell_length_b   10.52943575
_cell_length_c   9.81450512
_cell_angle_alpha   75.80667225
_cell_angle_beta   75.80667225
_cell_angle_gamma   22.04043881
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsCr5Te8
_chemical_formula_sum   'Cs1 Cr5 Te8'
_cell_volume   395.38537936
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr1  1  0.66010994  0.66010994  0.01498565  1.0
  Cr  Cr2  1  0.33989006  0.33989006  0.98501435  1.0
  Cr  Cr3  1  0.70417593  0.70417593  0.66887627  1.0
  Cr  Cr4  1  0.29582407  0.29582407  0.33112373  1.0
  Cr  Cr5  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Te  Te6  1  0.76081408  0.76081408  0.15763664  1.0
  Te  Te7  1  0.23918592  0.23918592  0.84236336  1.0
  Te  Te8  1  0.42585347  0.42585347  0.15483853  1.0
  Te  Te9  1  0.57414653  0.57414653  0.84516147  1.0
  Te  Te10  1  0.91109411  0.91109411  0.83334497  1.0
  Te  Te11  1  0.08890589  0.08890589  0.16665503  1.0
  Te  Te12  1  0.82794041  0.82794041  0.49081087  1.0
  Te  Te13  1  0.17205959  0.17205959  0.50918913  1.0

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