ErSc2GeSe2

High-Entropy Materials HEA

MP-ID: mp-3247685 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

ErSc2GeSe2

MP-ID

mp-3247685

Elements

Sites

Density

6.2151

g/cm³

Volume

130.31

Å³

Cell a

6.8456

Cell b

6.8456

Cell c

6.8456

α Angle

146.65

β Angle

131.79

γ Angle

59.89

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
14.93	5.9319	29.9	(1,1,-1)
17.53	5.0580	40.8	(0,1,-1)
23.86	3.7295	22.0	(0,1,0)
30.13	2.9659	7.1	(2,2,-2)
31.66	2.8263	36.2	(1,1,0)
32.01	2.7958	94.7	(1,-1,1)
32.12	2.7871	92.4	(1,2,-1)
32.12	2.7871	92.4	(2,1,-2)
35.50	2.5290	7.8	(0,2,-2)
40.32	2.2371	11.9	(1,0,1)
41.34	2.1842	6.9	(2,3,-3)
41.34	2.1842	6.9	(3,2,-2)
41.42	2.1798	2.3	(2,2,-1)
41.42	2.1798	2.3	(2,2,-3)
44.54	2.0344	5.2	(1,3,-3)
44.61	2.0311	2.1	(2,3,-2)
44.61	2.0311	2.1	(3,2,-3)
45.90	1.9773	31.9	(3,3,-3)
45.98	1.9739	100.0	(2,1,0)
45.98	1.9739	33.3	(3,0,-1)
46.21	1.9643	33.4	(1,-1,-1)
48.84	1.8648	3.3	(0,2,0)
49.50	1.8413	3.1	(1,-2,2)
49.80	1.8311	6.0	(0,1,1)

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Energy Properties

Formation Energy/atom

-1.65076

eV/atom

Energy/atom

-18.18701

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1870

eV/atom

Volume/atom

21.72

Å³

c/a Ratio

1.0000

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

Sc · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.5668

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5564

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.972

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcugz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247685

Reference Citation

The crystal structure and related material properties of ErSc2GeSe2 were obtained from the Materials Project database (MP-ID: mp-3247685, 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_ErSc2GeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84559577
_cell_length_b   6.84559681
_cell_length_c   6.84559602
_cell_angle_alpha   146.64913515
_cell_angle_beta   131.78941161
_cell_angle_gamma   59.88651214
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErSc2GeSe2
_chemical_formula_sum   'Er1 Sc2 Ge1 Se2'
_cell_volume   130.31064415
_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
  Er  Er0  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.34486962  0.34486962  1.00000000  1.0
  Sc  Sc2  1  0.65513038  0.65513038  0.00000000  1.0
  Ge  Ge3  1  0.50000000  0.00000000  0.50000000  1.0
  Se  Se4  1  0.17476408  0.67476408  0.50000000  1.0
  Se  Se5  1  0.82523592  0.32523592  0.50000000  1.0

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