V3Cd

传统材料 TRA

MP-ID: mp-983607 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

V3Cd

MP-ID

mp-983607

Elements

Sites

Density

7.0894

g/cm³

Volume

124.25

Å³

Cell a

5.6557

Cell b

5.6557

Cell c

4.4854

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
18.11	4.8980	1.5	(1,0,-1,0)
26.95	3.3079	28.3	(1,0,-1,1)
31.64	2.8278	10.5	(2,-1,-1,0)
36.70	2.4490	24.8	(2,0,-2,0)
40.21	2.2427	26.5	(0,0,0,2)
42.04	2.1495	100.0	(2,0,-2,1)
49.22	1.8513	5.5	(3,-1,-2,0)
52.05	1.7572	5.2	(2,-1,-1,2)
53.55	1.7112	3.2	(3,-1,-2,1)
55.56	1.6540	13.7	(2,0,-2,2)
56.35	1.6327	1.6	(3,0,-3,0)
60.33	1.5342	2.0	(3,0,-3,1)
65.25	1.4300	2.3	(1,0,-1,3)
65.36	1.4277	3.0	(3,-1,-2,2)
65.36	1.4277	1.5	(3,-2,-1,2)
66.08	1.4139	14.4	(4,-2,-2,0)
71.47	1.3199	1.6	(3,0,-3,2)
72.73	1.3001	4.8	(4,-1,-3,1)
74.33	1.2761	16.4	(2,0,-2,3)
78.04	1.2245	2.2	(4,0,-4,0)
80.26	1.1961	5.4	(2,2,-4,2)
80.26	1.1961	10.7	(4,-2,-2,2)
81.48	1.1813	11.0	(4,0,-4,1)
83.02	1.1632	1.0	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

0.33278

eV/atom

Energy/atom

-15.26065

eV/atom

Energy above Hull

0.3328

eV/atom

Uncorrected Energy

-6.7109

eV/atom

Volume/atom

15.53

Å³

c/a Ratio

0.7931

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7195

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021890

μB/Å³

Elastic Properties

K_VRH

119.789

GPa

G_VRH

37.671

GPa

Young's Modulus E

102.290

GPa

Poisson Ratio ν

0.358

Pugh Ratio K/G

3.180

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-8.425

Lame λ

94.675

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

V · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Binary Alloy

Matrix Element

V · 0.750

Related Tasks

Related computation task IDs (5)

aaadchyv aaadocqy aaadvujb aaaeqfkt aaafbcoa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983607

Reference Citation

The crystal structure and related material properties of V3Cd were obtained from the Materials Project database (MP-ID: mp-983607, 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_V3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65568175
_cell_length_b   5.65568175
_cell_length_c   4.48540600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999709
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Cd
_chemical_formula_sum   'V6 Cd2'
_cell_volume   124.25169758
_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
  V  V0  1  0.15100000  0.30200000  0.25000000  1.0
  V  V1  1  0.69800000  0.84900000  0.25000000  1.0
  V  V2  1  0.15100000  0.84900000  0.25000000  1.0
  V  V3  1  0.84900000  0.69800000  0.75000000  1.0
  V  V4  1  0.30200000  0.15100000  0.75000000  1.0
  V  V5  1  0.84900000  0.15100000  0.75000000  1.0
  Cd  Cd6  1  0.33333300  0.66666700  0.75000000  1.0
  Cd  Cd7  1  0.66666700  0.33333300  0.25000000  1.0

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