NiGe3

Traditional Materials TRA

MP-ID: mp-976774 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

NiGe3

MP-ID

mp-976774

Elements

Sites

Density

7.0691

g/cm³

Volume

64.98

Å³

Cell a

4.8237

Cell b

4.8237

Cell c

4.8237

α Angle

129.60

β Angle

129.60

γ Angle

74.04

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
38.83	2.3189	100.0	(2,0,-1)
44.09	2.0538	34.6	(1,-1,1)
47.20	1.9256	14.1	(2,2,-2)
64.13	1.4522	10.9	(2,-2,0)
66.57	1.4047	19.4	(3,1,-3)
77.56	1.2308	24.8	(3,-1,-2)
82.08	1.1742	10.7	(3,3,-4)
83.35	1.1595	10.3	(4,0,-2)

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Energy Properties

Formation Energy/atom

0.28040

eV/atom

Energy/atom

-13.11901

eV/atom

Energy above Hull

0.4133

eV/atom

Uncorrected Energy

-4.6515

eV/atom

Volume/atom

16.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

K_VRH

86.001

GPa

G_VRH

21.624

GPa

Young's Modulus E

59.855

GPa

Poisson Ratio ν

0.384

Pugh Ratio K/G

3.977

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-3.343

Lame λ

71.585

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Ge · 0.750

Related Tasks

Related computation task IDs (5)

aaadcvwy aaadnvfz aaadwjba aaaeseyx aaafizis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976774

Reference Citation

The crystal structure and related material properties of NiGe3 were obtained from the Materials Project database (MP-ID: mp-976774, 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

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Raw CIF Data

# generated using pymatgen
data_NiGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82367308
_cell_length_b   4.82367308
_cell_length_c   4.82367308
_cell_angle_alpha   129.60173565
_cell_angle_beta   129.60173565
_cell_angle_gamma   74.04426326
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGe3
_chemical_formula_sum   'Ni1 Ge3'
_cell_volume   64.97658104
_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
  Ni  Ni0  1  0.00000000  0.00000000  0.00000000  1.0
  Ge  Ge1  1  0.75000000  0.25000000  0.50000000  1.0
  Ge  Ge2  1  0.25000000  0.75000000  0.50000000  1.0
  Ge  Ge3  1  0.50000000  0.50000000  0.00000000  1.0

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