ErNiGe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078651 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ErNiGe2

MP-ID

mp-1078651

Elements

Sites

Density

8.6615

g/cm³

Volume

142.34

Å³

Cell a

8.5880

Cell b

8.5880

Cell c

4.1871

α Angle

90.00

β Angle

90.00

γ Angle

152.55

Space Group

Cmcm

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
10.60	8.3428	1.7	(1,-1,0)
21.30	4.1714	3.3	(2,-2,0)
22.46	3.9584	1.3	(1,0,0)
23.78	3.7422	10.7	(1,-1,1)
27.13	3.2870	5.2	(2,-1,0)
30.24	2.9552	4.0	(2,-2,1)
31.09	2.8765	22.2	(1,0,1)
32.19	2.7810	5.4	(3,-3,0)
34.70	2.5855	100.0	(2,-1,1)
34.75	2.5818	41.2	(3,-2,0)
38.88	2.3166	27.9	(3,-3,1)
41.07	2.1976	7.0	(3,-2,1)
43.21	2.0936	28.8	(0,0,2)
43.38	2.0857	1.7	(4,-4,0)
44.47	2.0374	26.5	(1,1,0)
48.78	1.8669	14.7	(4,-4,1)
49.35	1.8466	1.1	(4,-3,1)
51.04	1.7894	3.0	(2,0,1)
51.77	1.7658	1.9	(2,-1,2)
54.37	1.6875	13.0	(5,-4,0)
54.72	1.6774	1.4	(3,-1,1)
54.89	1.6726	2.5	(3,-3,2)
55.95	1.6435	2.3	(4,-2,0)
56.60	1.6261	20.0	(3,-2,2)

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Energy Properties

Formation Energy/atom

-0.66764

eV/atom

Energy/atom

-5.56612

eV/atom

Energy above Hull

0.0238

eV/atom

Uncorrected Energy

-5.5661

eV/atom

Volume/atom

17.79

Å³

c/a Ratio

0.4876

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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 · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

18.6575

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.883%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3216

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.690

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.453

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.500

Related Tasks

Related computation task IDs (5)

aaacvzrc aaadmosf aaadrbfu aaaeupvp aaafxgzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078651

Reference Citation

The crystal structure and related material properties of ErNiGe2 were obtained from the Materials Project database (MP-ID: mp-1078651, 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_ErNiGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58801274
_cell_length_b   8.58801274
_cell_length_c   4.18710200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.55309648
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErNiGe2
_chemical_formula_sum   'Er2 Ni2 Ge4'
_cell_volume   142.34115924
_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  0.89167800  0.10832200  0.25000000  1.0
  Er  Er1  1  0.10832200  0.89167800  0.75000000  1.0
  Ni  Ni2  1  0.67786800  0.32213200  0.25000000  1.0
  Ni  Ni3  1  0.32213200  0.67786800  0.75000000  1.0
  Ge  Ge4  1  0.54072800  0.45927200  0.25000000  1.0
  Ge  Ge5  1  0.45927200  0.54072800  0.75000000  1.0
  Ge  Ge6  1  0.25263400  0.74736600  0.25000000  1.0
  Ge  Ge7  1  0.74736600  0.25263400  0.75000000  1.0

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