V(CrS2)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1025224 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

V(CrS2)2

MP-ID

mp-1025224

Elements

Sites

Density

4.0526

g/cm³

Volume

116.04

Å³

Cell a

6.5326

Cell b

6.5326

Cell c

6.0935

α Angle

62.48

β Angle

62.48

γ Angle

30.55

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
16.02	5.5318	50.8	(1,1,0)
16.57	5.3490	16.0	(0,0,1)
16.65	5.3260	38.1	(1,1,1)
27.13	3.2870	14.2	(1,0,0)
28.22	3.1622	12.3	(1,1,-1)
28.35	3.1479	10.6	(2,2,1)
29.31	3.0467	20.2	(1,1,2)
29.81	2.9972	44.7	(1,0,1)
32.37	2.7659	1.2	(2,2,0)
33.51	2.6745	7.2	(0,0,2)
33.66	2.6630	50.7	(2,2,2)
33.98	2.6380	100.0	(1,0,-1)
34.06	2.6325	13.4	(2,1,1)
35.68	2.5165	16.8	(2,1,0)
40.40	2.2328	8.0	(2,1,2)
44.11	2.0531	34.1	(1,1,-2)
44.35	2.0427	45.6	(3,3,2)
44.52	2.0352	82.2	(2,1,-1)
44.64	2.0301	67.4	(3,2,1)
45.44	1.9960	2.6	(2,2,3)
46.74	1.9436	11.8	(1,0,-2)
46.91	1.9369	4.1	(3,2,2)
51.24	1.7830	6.5	(0,0,3)
52.30	1.7493	74.8	(2,1,3)

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Energy Properties

Formation Energy/atom

-1.05589

eV/atom

Energy/atom

-7.47584

eV/atom

Energy above Hull

0.0272

eV/atom

Uncorrected Energy

-11.9730

eV/atom

Volume/atom

16.58

Å³

c/a Ratio

0.9328

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0682

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060910

μB/Å³

Elastic Properties

K_VRH

92.785

GPa

G_VRH

58.933

GPa

Young's Modulus E

145.908

GPa

Poisson Ratio ν

0.238

Pugh Ratio K/G

1.574

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.312

Lame λ

53.496

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.1468

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.774%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4603

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.014

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadoqfy aaadvtlp aaaespij aaafbitq aaagbeac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025224

Reference Citation

The crystal structure and related material properties of V(CrS2)2 were obtained from the Materials Project database (MP-ID: mp-1025224, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_V(CrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53258693
_cell_length_b   6.53258693
_cell_length_c   6.09352550
_cell_angle_alpha   62.47995294
_cell_angle_beta   62.47995294
_cell_angle_gamma   30.55322111
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V(CrS2)2
_chemical_formula_sum   'V1 Cr2 S4'
_cell_volume   116.03776358
_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
  V  V0  1  0.00000000  0.00000000  -0.00000000  1.0
  Cr  Cr1  1  0.74092046  0.74092046  0.27304150  1.0
  Cr  Cr2  1  0.25907954  0.25907954  0.72695850  1.0
  S  S3  1  0.87349912  0.87349912  0.44935050  1.0
  S  S4  1  0.12650088  0.12650088  0.55064950  1.0
  S  S5  1  0.63245922  0.63245922  0.02883194  1.0
  S  S6  1  0.36754078  0.36754078  0.97116806  1.0

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