Cr3Ni

传统材料 TRA

MP-ID: mp-1008284 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cr3Ni

MP-ID

mp-1008284

Elements

Sites

Density

7.7334

g/cm³

Volume

46.10

Å³

Cell a

4.3861

Cell b

4.3861

Cell c

4.3861

α Angle

131.69

β Angle

131.69

γ Angle

70.72

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 5)

2θ	d (Å)	I	hkl
43.73	2.0701	100.0	(2,0,-1)
50.87	1.7950	30.7	(1,-1,1)
51.07	1.7885	15.2	(2,2,-2)
74.80	1.2692	8.6	(2,-2,0)
74.96	1.2669	17.1	(3,1,-3)

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Energy Properties

Formation Energy/atom

0.19040

eV/atom

Energy/atom

-14.11004

eV/atom

Energy above Hull

0.1904

eV/atom

Uncorrected Energy

-8.5013

eV/atom

Volume/atom

11.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6169

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013380

μB/Å³

Elastic Properties

K_VRH

-0.011

GPa

G_VRH

0.001

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-9.246

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

468,023.604

Lame λ

-0.012

GPa

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

0.804

Family

Binary Alloy

Matrix Element

Cr · 0.750

Related Tasks

Related computation task IDs (5)

aaacipnm aaadwmec aaadydwk aaaettnv aaafsjhy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008284

Reference Citation

The crystal structure and related material properties of Cr3Ni were obtained from the Materials Project database (MP-ID: mp-1008284, 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_Cr3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38614190
_cell_length_b   4.38614190
_cell_length_c   4.38614190
_cell_angle_alpha   131.68690494
_cell_angle_beta   131.68690494
_cell_angle_gamma   70.72397827
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Ni
_chemical_formula_sum   'Cr3 Ni1'
_cell_volume   46.09732851
_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
  Cr  Cr0  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr1  1  0.75000000  0.25000000  0.50000000  1.0
  Cr  Cr2  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0

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