ErNiGe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078854 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

ErNiGe3

MP-ID

mp-1078854

Elements

Sites

Density

8.2052

g/cm³

Volume

179.66

Å³

Cell a

10.9749

Cell b

10.9749

Cell c

4.0709

α Angle

90.00

β Angle

90.00

γ Angle

158.51

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
8.20	10.7825	5.7	(1,-1,0)
16.44	5.3912	6.3	(2,-2,0)
23.36	3.8085	1.0	(1,-1,1)
25.04	3.5568	8.2	(2,-1,0)
27.45	3.2488	3.3	(2,-2,1)
30.10	2.9689	5.3	(3,-2,0)
33.24	2.6956	10.6	(4,-4,0)
33.25	2.6943	25.5	(3,-3,1)
33.46	2.6785	100.0	(2,-1,1)
36.51	2.4614	6.9	(4,-3,0)
37.49	2.3988	13.0	(3,-2,1)
40.12	2.2475	6.2	(4,-4,1)
41.89	2.1565	1.6	(5,-5,0)
42.94	2.1063	8.3	(4,-3,1)
43.78	2.0678	21.9	(5,-4,0)
44.26	2.0465	24.4	(1,1,0)
44.51	2.0355	24.0	(0,0,2)
47.73	1.9056	4.1	(5,-5,1)
49.44	1.8436	4.9	(5,-4,1)
51.70	1.7681	3.4	(6,-5,0)
51.75	1.7666	2.4	(2,-1,2)
52.87	1.7316	1.2	(3,-1,1)
54.67	1.6788	1.9	(3,-2,2)
55.93	1.6440	7.6	(6,-6,1)

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Energy Properties

Formation Energy/atom

-0.55231

eV/atom

Energy/atom

-5.39569

eV/atom

Energy above Hull

0.0008

eV/atom

Uncorrected Energy

-5.3957

eV/atom

Volume/atom

17.97

Å³

c/a Ratio

0.3709

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

17.1021

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.914%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3005

smaller = more stable mixing

VEC

6.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.662

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.600

Related Tasks

Related computation task IDs (5)

aaadcnku aaadnexa aaadsyyy aaaeuanx aaafivvh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078854

Reference Citation

The crystal structure and related material properties of ErNiGe3 were obtained from the Materials Project database (MP-ID: mp-1078854, 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_ErNiGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.97493954
_cell_length_b   10.97493954
_cell_length_c   4.07091100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   158.50639805
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErNiGe3
_chemical_formula_sum   'Er2 Ni2 Ge6'
_cell_volume   179.65866913
_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
  Er  Er0  1  0.16902400  0.83097600  0.50000000  1.0
  Er  Er1  1  0.83097600  0.16902400  0.50000000  1.0
  Ni  Ni2  1  0.38883000  0.61117000  0.00000000  1.0
  Ni  Ni3  1  0.61117000  0.38883000  0.00000000  1.0
  Ge  Ge4  1  0.28312300  0.71687700  0.00000000  1.0
  Ge  Ge5  1  0.71687700  0.28312300  0.00000000  1.0
  Ge  Ge6  1  0.44263100  0.55736900  0.50000000  1.0
  Ge  Ge7  1  0.55736900  0.44263100  0.50000000  1.0
  Ge  Ge8  1  0.05757000  0.94243000  0.00000000  1.0
  Ge  Ge9  1  0.94243000  0.05757000  0.00000000  1.0

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