Nb3Cr

传统材料 TRA

MP-ID: mp-999441 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Nb3Cr

MP-ID

mp-999441

Elements

Sites

Density

8.0003

g/cm³

Volume

68.64

Å³

Cell a

5.4727

Cell b

5.4727

Cell c

5.4727

α Angle

139.44

β Angle

139.44

γ Angle

58.70

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
18.60	4.7703	2.4	(1,1,-1)
25.27	3.5250	4.5	(1,0,0)
33.41	2.6823	1.1	(0,0,1)
36.88	2.4371	1.7	(2,1,-1)
37.72	2.3851	26.5	(2,2,-2)
38.50	2.3381	100.0	(1,1,0)
47.96	1.8967	26.1	(1,-1,1)
54.98	1.6703	1.2	(1,0,1)
62.57	1.4845	22.7	(3,1,-1)
68.61	1.3678	17.0	(3,3,-2)
70.17	1.3412	7.9	(0,0,2)
80.55	1.1926	2.7	(4,4,-4)
82.52	1.1690	10.1	(2,2,0)
83.01	1.1634	19.9	(2,0,1)

Get direct link

Energy Properties

Formation Energy/atom

0.28674

eV/atom

Energy/atom

-22.03215

eV/atom

Energy above Hull

0.2867

eV/atom

Uncorrected Energy

-9.7135

eV/atom

Volume/atom

17.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3921

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005710

μB/Å³

Elastic Properties

K_VRH

181.790

GPa

G_VRH

54.324

GPa

Young's Modulus E

148.209

GPa

Poisson Ratio ν

0.364

Pugh Ratio K/G

3.346

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-2.732

Lame λ

145.574

GPa

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

0.740

Family

Binary Alloy

Matrix Element

Nb · 0.750

Related Tasks

Related computation task IDs (5)

aaaciotf aaadcrya aaadwoia aaaetqxp aaafcnks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999441

Reference Citation

The crystal structure and related material properties of Nb3Cr were obtained from the Materials Project database (MP-ID: mp-999441, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Nb3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47269649
_cell_length_b   5.47269649
_cell_length_c   5.47269649
_cell_angle_alpha   139.44436910
_cell_angle_beta   139.44436910
_cell_angle_gamma   58.69792466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Cr
_chemical_formula_sum   'Nb3 Cr1'
_cell_volume   68.64276040
_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  0.50000000  0.50000000  0.00000000  1.0
  Nb  Nb1  1  0.75000000  0.25000000  0.50000000  1.0
  Nb  Nb2  1  0.25000000  0.75000000  0.50000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link