NbCr3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-999390 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

NbCr3

MP-ID

mp-999390

Elements

Sites

Density

7.7920

g/cm³

Volume

53.04

Å³

Cell a

4.2174

Cell b

4.2174

Cell c

4.2174

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
25.87	3.4435	6.9	(1,1,1)
29.96	2.9822	3.6	(1,1,0)
42.89	2.1087	100.0	(2,1,1)
50.77	1.7983	3.6	(2,2,1)
53.20	1.7217	1.0	(2,2,2)
62.27	1.4911	15.1	(2,2,0)
68.58	1.3683	1.5	(3,2,2)
70.63	1.3337	1.4	(3,2,1)
78.58	1.2175	29.1	(3,3,2)
84.39	1.1478	1.2	(3,3,3)

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Energy Properties

Formation Energy/atom

0.12223

eV/atom

Energy/atom

-17.36630

eV/atom

Energy above Hull

0.1222

eV/atom

Uncorrected Energy

-9.6650

eV/atom

Volume/atom

13.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0173

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000330

μB/Å³

Elastic Properties

K_VRH

226.813

GPa

G_VRH

84.137

GPa

Young's Modulus E

224.635

GPa

Poisson Ratio ν

0.335

Pugh Ratio K/G

2.696

Vickers Hardness Est.

5.380

GPa

Ductility

Brittle

Anisotropy

0.841

Lame λ

170.722

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.750

Element Family

3d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8410

Homogeneous Poisson ν

0.3350

Debye Temperature

463.6

Sound Velocity

3,687.1

m/s

Homogeneity

0.3350

Related Tasks

Related computation task IDs (5)

aaacirzt aaadtkpg aaadycsc aaaettkr aaafiuay

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999390

Reference Citation

The crystal structure and related material properties of NbCr3 were obtained from the Materials Project database (MP-ID: mp-999390, 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_NbCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21739273
_cell_length_b   4.21739273
_cell_length_c   4.21739273
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr3
_chemical_formula_sum   'Nb1 Cr3'
_cell_volume   53.04166375
_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
  Nb  Nb0  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.75000000  0.75000000  0.75000000  1.0
  Cr  Cr2  1  0.25000000  0.25000000  0.25000000  1.0
  Cr  Cr3  1  0.50000000  0.50000000  0.50000000  1.0

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