CrNi2

Traditional Materials TRA

MP-ID: mp-1077077 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

CrNi2

MP-ID

mp-1077077

Elements

Sites

Density

7.7160

g/cm³

Volume

72.91

Å³

Cell a

4.6891

Cell b

4.6891

Cell c

4.6891

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 10)

2θ	d (Å)	I	hkl
23.23	3.8287	13.9	(1,1,1)
38.39	2.3446	22.4	(2,1,1)
45.36	1.9995	100.0	(2,2,1)
47.50	1.9143	46.7	(2,2,2)
55.42	1.6579	7.7	(2,2,0)
60.89	1.5214	3.0	(3,2,2)
69.43	1.3536	6.4	(3,1,0)
74.32	1.2762	26.8	(3,3,3)
82.24	1.1723	24.0	(4,2,2)
86.91	1.1209	2.1	(4,3,2)

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Energy Properties

Formation Energy/atom

0.20868

eV/atom

Energy/atom

-12.80358

eV/atom

Energy above Hull

0.2087

eV/atom

Uncorrected Energy

-6.8809

eV/atom

Volume/atom

12.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.1697

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.112060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 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

0.773

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaadnuru aaaduogd aaadymvj aaaetfmu aaafbqyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077077

Reference Citation

The crystal structure and related material properties of CrNi2 were obtained from the Materials Project database (MP-ID: mp-1077077, 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_CrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68912064
_cell_length_b   4.68912064
_cell_length_c   4.68912064
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi2
_chemical_formula_sum   'Cr2 Ni4'
_cell_volume   72.90531991
_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
  Cr  Cr0  1  0.25000000  0.25000000  0.25000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.62500000  0.62500000  0.12500000  1.0
  Ni  Ni3  1  0.62500000  0.12500000  0.62500000  1.0
  Ni  Ni4  1  0.12500000  0.62500000  0.62500000  1.0
  Ni  Ni5  1  0.62500000  0.62500000  0.62500000  1.0

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