ErSc(Re2Si)4
High-Entropy Materials HEAMP-ID: mp-3294498 · Space group: Cmmm (#65)
Basic Information
Formula
ErSc(Re2Si)4
MP-ID
mp-3294498
Elements
4
Sites
14
Density
13.6867
g/cm³
Volume
220.11
ų
Cell a
7.3040
Å
Cell b
7.3041
Å
Cell c
4.1267
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
88.84
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.12 | 7.3026 | 8.4 | (1,0,0) |
| 17.00 | 5.2167 | 43.7 | (1,1,0) |
| 17.35 | 5.1123 | 50.1 | (1,-1,0) |
| 21.53 | 4.1267 | 2.0 | (0,0,1) |
| 24.38 | 3.6513 | 1.5 | (2,0,0) |
| 27.08 | 3.2925 | 14.1 | (2,1,0) |
| 27.56 | 3.2365 | 32.4 | (1,1,1) |
| 27.78 | 3.2111 | 76.3 | (1,-1,1) |
| 32.75 | 2.7346 | 3.9 | (2,0,1) |
| 34.86 | 2.5737 | 67.5 | (2,1,1) |
| 35.22 | 2.5483 | 61.0 | (2,-1,1) |
| 38.76 | 2.3234 | 50.1 | (3,1,0) |
| 39.25 | 2.2954 | 22.9 | (1,-3,0) |
| 39.25 | 2.2954 | 22.9 | (3,-1,0) |
| 40.93 | 2.2048 | 100.0 | (2,2,1) |
| 41.56 | 2.1730 | 77.8 | (2,-2,1) |
| 43.15 | 2.0966 | 6.6 | (3,0,1) |
| 43.88 | 2.0633 | 71.9 | (0,0,2) |
| 44.30 | 2.0445 | 3.5 | (2,3,0) |
| 44.30 | 2.0445 | 3.5 | (3,2,0) |
| 44.76 | 2.0246 | 35.2 | (3,1,1) |
| 45.18 | 2.0067 | 14.4 | (3,-2,0) |
| 45.20 | 2.0060 | 29.2 | (1,-3,1) |
| 45.20 | 2.0060 | 29.2 | (3,-1,1) |
Energy Properties
Formation Energy/atom
-0.51568
eV/atom
Energy/atom
-36.20881
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.2088
eV/atom
Volume/atom
15.72
ų
c/a Ratio
0.5650
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0064
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Re · 0.571
Element Family
5d-TM
Solute Fraction
0.429
Interstitial Fraction
0.286
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0547
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7689
J/mol·K
Ω Parameter
2.0899
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.889%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2112
smaller = more stable mixing
VEC
6.214
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.400
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7608
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294498
Reference Citation
The crystal structure and related material properties of ErSc(Re2Si)4 were obtained from the Materials Project database (MP-ID: mp-3294498, 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_ErSc(Re2Si)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30404490
_cell_length_b 7.30404538
_cell_length_c 4.12667864
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 88.84156187
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSc(Re2Si)4
_chemical_formula_sum 'Er1 Sc1 Re8 Si4'
_cell_volume 220.10949319
_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 0.50000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Re Re2 1 0.66008998 0.90912302 0.00000000 1.0
Re Re3 1 0.15442554 0.60029883 0.50000000 1.0
Re Re4 1 0.09087698 0.33991002 0.00000000 1.0
Re Re5 1 0.90912302 0.66008998 0.00000000 1.0
Re Re6 1 0.39970117 0.84557446 0.50000000 1.0
Re Re7 1 0.60029883 0.15442554 0.50000000 1.0
Re Re8 1 0.33991002 0.09087698 0.00000000 1.0
Re Re9 1 0.84557446 0.39970117 0.50000000 1.0
Si Si10 1 0.20260191 0.79739809 0.00000000 1.0
Si Si11 1 0.79739809 0.20260191 0.00000000 1.0
Si Si12 1 0.71095339 0.71095339 0.50000000 1.0
Si Si13 1 0.28904661 0.28904661 0.50000000 1.0
