Nb2Cr

Traditional Materials TRA

MP-ID: mp-1077258 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Nb2Cr

MP-ID

mp-1077258

Elements

Sites

Density

7.0989

g/cm³

Volume

111.25

Å³

Cell a

5.3986

Cell b

5.3986

Cell c

5.3986

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-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 14)

2θ	d (Å)	I	hkl
20.15	4.4079	34.6	(1,1,1)
33.19	2.6993	13.1	(2,1,1)
39.13	2.3020	100.0	(2,2,1)
40.95	2.2040	60.0	(2,2,2)
47.64	1.9087	15.2	(2,2,0)
52.23	1.7515	8.3	(3,2,2)
59.30	1.5584	4.1	(3,1,0)
63.29	1.4693	30.1	(3,3,3)
69.67	1.3496	28.4	(4,2,2)
73.37	1.2905	6.2	(4,3,2)
79.38	1.2072	1.6	(4,3,1)
82.93	1.1643	10.2	(4,1,0)
84.10	1.1510	21.3	(4,4,2)
88.79	1.1020	3.5	(4,4,4)

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Energy Properties

Formation Energy/atom

0.66610

eV/atom

Energy/atom

-20.84773

eV/atom

Energy above Hull

0.6661

eV/atom

Uncorrected Energy

-9.3005

eV/atom

Volume/atom

18.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9165

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.053180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.713

Family

Binary Alloy

Matrix Element

Nb · 0.667

Related Tasks

Related computation task IDs (5)

aaadoqpt aaaduosd aaadyriz aaaeptsp aaafbikm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077258

Reference Citation

The crystal structure and related material properties of Nb2Cr were obtained from the Materials Project database (MP-ID: mp-1077258, 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_Nb2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39854956
_cell_length_b   5.39854956
_cell_length_c   5.39854956
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Cr
_chemical_formula_sum   'Nb4 Cr2'
_cell_volume   111.25416519
_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
  Nb  Nb0  1  0.62500000  0.62500000  0.12500000  1.0
  Nb  Nb1  1  0.62500000  0.12500000  0.62500000  1.0
  Nb  Nb2  1  0.12500000  0.62500000  0.62500000  1.0
  Nb  Nb3  1  0.62500000  0.62500000  0.62500000  1.0
  Cr  Cr4  1  0.25000000  0.25000000  0.25000000  1.0
  Cr  Cr5  1  0.00000000  0.00000000  0.00000000  1.0

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