Er2Si5Ru3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-8808 · Space group: Ibam (#72)
Basic Information
Formula
Er2Si5Ru3
MP-ID
mp-8808
Elements
3
Sites
20
Density
8.0781
g/cm³
Volume
319.92
ų
Cell a
8.1842
Å
Cell b
8.1840
Å
Cell c
8.1839
Å
α Angle
140.38
°
β Angle
108.66
°
γ Angle
84.82
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 11.81 | 7.4907 | 1.2 | (1,0,0) |
| 11.82 | 7.4902 | 1.2 | (0,1,-1) |
| 18.59 | 4.7725 | 10.2 | (1,-1,1) |
| 23.68 | 3.7567 | 29.4 | (1,1,0) |
| 23.69 | 3.7564 | 29.5 | (0,2,-1) |
| 23.69 | 3.7564 | 29.4 | (1,1,-2) |
| 23.69 | 3.7564 | 29.5 | (2,0,-1) |
| 23.76 | 3.7454 | 9.7 | (2,0,0) |
| 23.76 | 3.7451 | 9.7 | (0,2,-2) |
| 23.98 | 3.7115 | 50.5 | (2,1,-1) |
| 23.98 | 3.7113 | 50.4 | (1,2,-2) |
| 25.70 | 3.4659 | 4.1 | (1,0,1) |
| 25.70 | 3.4658 | 4.1 | (0,1,-2) |
| 25.71 | 3.4656 | 4.1 | (2,-1,0) |
| 25.71 | 3.4656 | 4.1 | (1,-2,1) |
| 29.02 | 3.0769 | 12.4 | (2,-1,1) |
| 29.02 | 3.0768 | 12.4 | (1,-2,2) |
| 29.57 | 3.0213 | 89.6 | (2,2,-2) |
| 32.28 | 2.7734 | 81.8 | (1,-1,-1) |
| 34.48 | 2.6009 | 16.1 | (0,1,1) |
| 34.48 | 2.6008 | 16.1 | (1,0,-2) |
| 34.49 | 2.6008 | 16.1 | (1,-2,0) |
| 34.49 | 2.6008 | 16.0 | (2,-1,-1) |
| 35.10 | 2.5564 | 1.7 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-0.84801
eV/atom
Energy/atom
-7.25653
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.6857
eV/atom
Volume/atom
16.00
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5605
J/mol·K
Ω Parameter
5.6442
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.397%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3352
smaller = more stable mixing
VEC
6.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.012
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9372
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.480
Family
Interstitial Alloy
Matrix Element
Si · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8808
Reference Citation
The crystal structure and related material properties of Er2Si5Ru3 were obtained from the Materials Project database (MP-ID: mp-8808, 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_Er2Si5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18420258
_cell_length_b 8.18396967
_cell_length_c 8.18394407
_cell_angle_alpha 140.38287621
_cell_angle_beta 108.65618580
_cell_angle_gamma 84.82043723
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Si5Ru3
_chemical_formula_sum 'Er4 Si10 Ru6'
_cell_volume 319.91573126
_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 0.90431898 0.13619823 0.76826720 1.0
Er Er1 1 0.09567899 0.86380130 0.23173261 1.0
Er Er2 1 0.63210839 0.36388328 0.26822036 1.0
Er Er3 1 0.36789296 0.63611516 0.73178097 1.0
Si Si4 1 0.00003640 0.74998567 0.74997795 1.0
Si Si5 1 0.99996377 0.25001591 0.25001930 1.0
Si Si6 1 0.70754012 0.45759971 0.75005439 1.0
Si Si7 1 0.29240391 0.04246632 0.75001402 1.0
Si Si8 1 0.29245983 0.54240080 0.24994620 1.0
Si Si9 1 0.70759602 0.95753276 0.24998549 1.0
Si Si10 1 0.23516815 0.40408995 0.83088433 1.0
Si Si11 1 0.57319833 0.90425641 0.66903950 1.0
Si Si12 1 0.42680288 0.09574322 0.33096078 1.0
Si Si13 1 0.76483212 0.59591129 0.16911642 1.0
Ru Ru14 1 0.76072968 0.85358745 0.90705909 1.0
Ru Ru15 1 0.50005563 0.25004285 0.75005497 1.0
Ru Ru16 1 0.94646627 0.35370183 0.59297017 1.0
Ru Ru17 1 0.05353546 0.64629983 0.40703234 1.0
Ru Ru18 1 0.23926662 0.14641251 0.09293733 1.0
Ru Ru19 1 0.49994450 0.74995553 0.24994560 1.0
