NbCr3

传统材料 TRA

MP-ID: mp-999393 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

NbCr3

MP-ID

mp-999393

Elements

Sites

Density

7.4908

g/cm³

Volume

55.17

Å³

Cell a

3.8070

Cell b

3.8070

Cell c

3.8070

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 11)

2θ	d (Å)	I	hkl
23.37	3.8070	8.8	(1,0,0)
33.28	2.6919	7.1	(1,1,0)
41.07	2.1980	100.0	(1,1,1)
47.78	1.9035	46.9	(2,0,0)
53.85	1.7025	4.0	(2,1,0)
59.48	1.5542	3.0	(2,1,1)
69.89	1.3460	27.3	(2,2,0)
74.82	1.2690	2.0	(2,2,1)
79.64	1.2039	1.4	(3,1,0)
84.39	1.1479	31.7	(3,1,1)
89.09	1.0990	9.3	(2,2,2)

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Energy Properties

Formation Energy/atom

0.54302

eV/atom

Energy/atom

-16.94550

eV/atom

Energy above Hull

0.5430

eV/atom

Uncorrected Energy

-9.2442

eV/atom

Volume/atom

13.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4226

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 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

Cr · 0.750

Related Tasks

Related computation task IDs (5)

aaacipdf aaadtqvn aaadxjev aaaetqcl aaafxbpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999393

Reference Citation

The crystal structure and related material properties of NbCr3 were obtained from the Materials Project database (MP-ID: mp-999393, 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_NbCr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.80697300
_cell_length_b   3.80697300
_cell_length_c   3.80697300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr3
_chemical_formula_sum   'Nb1 Cr3'
_cell_volume   55.17462500
_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  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr3  1  0.50000000  0.00000000  0.50000000  1.0

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