CrNi3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1007923 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

CrNi3

MP-ID

mp-1007923

Elements

Sites

Density

8.7116

g/cm³

Volume

43.47

Å³

Cell a

3.4987

Cell b

3.4987

Cell c

4.3283

α Angle

113.84

β Angle

113.84

γ Angle

90.00

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 8)

2θ	d (Å)	I	hkl
44.64	2.0300	50.0	(1,1,-2)
44.64	2.0300	100.0	(1,-1,1)
44.64	2.0300	50.0	(1,1,0)
51.46	1.7758	31.9	(0,0,2)
52.30	1.7493	60.5	(2,0,-1)
76.43	1.2462	17.7	(2,0,-3)
76.43	1.2462	17.7	(2,0,1)
77.10	1.2370	17.3	(2,-2,0)

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Energy Properties

Formation Energy/atom

0.04015

eV/atom

Energy/atom

-12.71447

eV/atom

Energy above Hull

0.0402

eV/atom

Uncorrected Energy

-12.7145

eV/atom

Volume/atom

10.87

Å³

c/a Ratio

1.2371

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7699

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.040710

μB/Å³

Elastic Properties

K_VRH

196.281

GPa

G_VRH

105.884

GPa

Young's Modulus E

269.238

GPa

Poisson Ratio ν

0.271

Pugh Ratio K/G

1.854

Vickers Hardness Est.

11.857

GPa

Ductility

Brittle

Anisotropy

0.824

Lame λ

125.692

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.750

Element Family

3d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8240

Homogeneous Poisson ν

0.2710

Debye Temperature

521.4

Sound Velocity

3,880.3

m/s

Homogeneity

0.2710

Related Tasks

Related computation task IDs (5)

aaaciopx aaadwjqz aaaegybr aaaetsya aaafsiib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1007923

Reference Citation

The crystal structure and related material properties of CrNi3 were obtained from the Materials Project database (MP-ID: mp-1007923, 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_CrNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49868912
_cell_length_b   3.49868912
_cell_length_c   4.32830321
_cell_angle_alpha   113.83877517
_cell_angle_beta   113.83877517
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi3
_chemical_formula_sum   'Cr1 Ni3'
_cell_volume   43.47438263
_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  -0.00000000  0.00000000  -0.00000000  1.0
  Ni  Ni1  1  0.50000000  0.50000000  -0.00000000  1.0
  Ni  Ni2  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni3  1  0.75000000  0.25000000  0.50000000  1.0

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