V2CrRu

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-865494 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

V2CrRu

MP-ID

mp-865494

Elements

Sites

Density

8.2699

g/cm³

Volume

51.19

Å³

Cell a

4.1678

Cell b

4.1678

Cell c

4.1678

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 10)

2θ	d (Å)	I	hkl
26.19	3.4030	9.7	(1,1,1)
30.33	2.9471	6.7	(1,1,0)
43.42	2.0839	100.0	(2,1,1)
51.42	1.7772	5.0	(2,2,1)
53.88	1.7015	1.8	(2,2,2)
63.09	1.4735	15.2	(2,2,0)
69.52	1.3522	2.1	(3,2,2)
71.60	1.3180	2.4	(3,2,1)
79.70	1.2031	29.6	(3,3,2)
85.63	1.1343	1.7	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.22336

eV/atom

Energy/atom

-17.39262

eV/atom

Energy above Hull

0.0117

eV/atom

Uncorrected Energy

-17.3926

eV/atom

Volume/atom

12.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

241.192

GPa

G_VRH

103.536

GPa

Young's Modulus E

271.727

GPa

Poisson Ratio ν

0.312

Pugh Ratio K/G

2.330

Vickers Hardness Est.

8.224

GPa

Ductility

Brittle

Anisotropy

0.637

Lame λ

172.168

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6370

Homogeneous Poisson ν

0.3120

Debye Temperature

503.7

Sound Velocity

3,958.4

m/s

Homogeneity

0.3120

Related Tasks

Related computation task IDs (5)

aaachxms aaadwkun aaaehakk aaaetthw aaafsifv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-865494

Reference Citation

The crystal structure and related material properties of V2CrRu were obtained from the Materials Project database (MP-ID: mp-865494, 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_V2CrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16779612
_cell_length_b   4.16779612
_cell_length_c   4.16779612
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CrRu
_chemical_formula_sum   'V2 Cr1 Ru1'
_cell_volume   51.19227152
_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  0.49999900  0.49999900  0.49999900  1.0
  V  V1  1  0.00000000  -0.00000000  -0.00000000  1.0
  Cr  Cr2  1  0.25000000  0.25000000  0.25000000  1.0
  Ru  Ru3  1  0.75000000  0.75000000  0.75000000  1.0

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