ErFeGe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1087539 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ErFeGe2

MP-ID

mp-1087539

Elements

Sites

Density

8.5047

g/cm³

Volume

143.85

Å³

Cell a

8.5327

Cell b

8.5327

Cell c

4.1948

α Angle

90.00

β Angle

90.00

γ Angle

151.90

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
10.69	8.2774	2.3	(1,-1,0)
21.47	4.1387	3.4	(2,-2,0)
22.12	4.0191	1.8	(1,0,0)
23.78	3.7417	11.0	(1,-1,1)
26.91	3.3132	6.7	(2,-1,0)
30.34	2.9461	2.8	(2,-2,1)
30.81	2.9021	21.4	(1,0,1)
32.45	2.7591	6.7	(3,-3,0)
34.50	2.6000	100.0	(2,-1,1)
34.68	2.5865	35.5	(3,-2,0)
39.08	2.3052	30.1	(3,-3,1)
40.99	2.2016	6.1	(3,-2,1)
43.13	2.0974	27.5	(0,0,2)
43.70	2.0715	26.5	(1,1,0)
43.75	2.0694	1.5	(4,-4,0)
44.09	2.0539	1.1	(4,-3,0)
49.09	1.8558	10.5	(4,-4,1)
50.35	1.8123	3.2	(2,0,1)
51.57	1.7721	2.4	(2,-1,2)
54.12	1.6946	1.0	(3,-1,1)
54.59	1.6812	13.4	(5,-4,0)
54.99	1.6697	3.1	(3,-3,2)
55.47	1.6566	3.0	(4,-2,0)
56.49	1.6291	17.2	(3,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.43422

eV/atom

Energy/atom

-6.00517

eV/atom

Energy above Hull

0.0854

eV/atom

Uncorrected Energy

-6.0052

eV/atom

Volume/atom

17.98

Å³

c/a Ratio

0.4916

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0190

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000130

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

3.0715

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.615%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3161

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.247

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.372

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.500

Related Tasks

Related computation task IDs (5)

aaadcvpe aaadmnfw aaadsxyo aaaeukdq aaafsknk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1087539

Reference Citation

The crystal structure and related material properties of ErFeGe2 were obtained from the Materials Project database (MP-ID: mp-1087539, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ErFeGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53267640
_cell_length_b   8.53267640
_cell_length_c   4.19475700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   151.89906478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErFeGe2
_chemical_formula_sum   'Er2 Fe2 Ge4'
_cell_volume   143.85418371
_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  0.89061300  0.10938700  0.25000000  1.0
  Er  Er1  1  0.10938700  0.89061300  0.75000000  1.0
  Fe  Fe2  1  0.68116700  0.31883300  0.25000000  1.0
  Fe  Fe3  1  0.31883300  0.68116700  0.75000000  1.0
  Ge  Ge4  1  0.54465700  0.45534300  0.25000000  1.0
  Ge  Ge5  1  0.45534300  0.54465700  0.75000000  1.0
  Ge  Ge6  1  0.25083100  0.74916900  0.25000000  1.0
  Ge  Ge7  1  0.74916900  0.25083100  0.75000000  1.0

Get direct link