Nb3Cr

传统材料 TRA

MP-ID: mp-999446 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Nb3Cr

MP-ID

mp-999446

Elements

Sites

Density

7.7596

g/cm³

Volume

70.77

Å³

Cell a

4.1364

Cell b

4.1364

Cell c

4.1364

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
21.48	4.1364	4.7	(1,0,0)
30.56	2.9249	3.9	(1,1,0)
37.67	2.3881	100.0	(1,1,1)
43.77	2.0682	48.4	(2,0,0)
49.26	1.8499	2.2	(2,1,0)
54.33	1.6887	1.7	(2,1,1)
63.63	1.4624	30.4	(2,2,0)
67.99	1.3788	1.1	(2,2,1)
76.36	1.2472	34.9	(3,1,1)
80.42	1.1941	10.1	(2,2,2)

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Energy Properties

Formation Energy/atom

0.40011

eV/atom

Energy/atom

-21.91878

eV/atom

Energy above Hull

0.4001

eV/atom

Uncorrected Energy

-9.6002

eV/atom

Volume/atom

17.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6129

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.731

Family

Binary Alloy

Matrix Element

Nb · 0.750

Related Tasks

Related computation task IDs (5)

aaacispp aaadwkjo aaadylnk aaaetqnl aaafiucn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999446

Reference Citation

The crystal structure and related material properties of Nb3Cr were obtained from the Materials Project database (MP-ID: mp-999446, 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_Nb3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13638200
_cell_length_b   4.13638200
_cell_length_c   4.13638200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Cr
_chemical_formula_sum   'Nb3 Cr1'
_cell_volume   70.77207331
_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  0.50000000  0.50000000  1.0
  Nb  Nb1  1  0.50000000  0.50000000  0.00000000  1.0
  Nb  Nb2  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.00000000  1.0

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