Er8Hf3Si16Mo9
High-Entropy Materials HEAMP-ID: mp-3292725 · Space group: C2 (#5)
Basic Information
Formula
Er8Hf3Si16Mo9
MP-ID
mp-3292725
Elements
4
Sites
36
Density
8.6226
g/cm³
Volume
613.63
ų
Cell a
6.9264
Å
Cell b
6.9264
Å
Cell c
12.7907
Å
α Angle
90.10
°
β Angle
89.90
°
γ Angle
89.72
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 6.91 | 12.7906 | 2.4 | (0,0,1) |
| 12.78 | 6.9263 | 2.0 | (1,0,0) |
| 14.53 | 6.0950 | 1.7 | (1,0,1) |
| 14.55 | 6.0864 | 6.6 | (1,0,-1) |
| 18.07 | 4.9095 | 1.1 | (1,1,0) |
| 18.16 | 4.8860 | 3.6 | (1,-1,0) |
| 18.87 | 4.7027 | 1.4 | (1,0,2) |
| 18.90 | 4.6948 | 1.0 | (1,0,-2) |
| 19.37 | 4.5834 | 19.6 | (1,1,1) |
| 19.43 | 4.5679 | 19.7 | (1,-1,1) |
| 19.46 | 4.5607 | 7.9 | (1,-1,-1) |
| 22.84 | 3.8943 | 14.0 | (1,1,2) |
| 22.88 | 3.8870 | 4.6 | (1,-1,2) |
| 22.93 | 3.8781 | 5.4 | (1,-1,-2) |
| 24.50 | 3.6335 | 1.8 | (1,0,3) |
| 24.54 | 3.6281 | 1.9 | (1,0,-3) |
| 25.72 | 3.4632 | 3.0 | (2,0,0) |
| 26.66 | 3.3442 | 9.0 | (2,0,1) |
| 26.68 | 3.3414 | 3.2 | (2,0,-1) |
| 26.68 | 3.3414 | 3.2 | (0,2,1) |
| 27.71 | 3.2191 | 26.2 | (1,1,3) |
| 27.74 | 3.2162 | 13.1 | (1,-1,3) |
| 27.80 | 3.2087 | 19.4 | (1,-1,-3) |
| 27.90 | 3.1977 | 19.2 | (0,0,4) |
Energy Properties
Formation Energy/atom
-0.76925
eV/atom
Energy/atom
-22.48830
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.4883
eV/atom
Volume/atom
17.05
ų
c/a Ratio
1.8466
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0079
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2483
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3784
J/mol·K
Ω Parameter
0.9222
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.676%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3555
smaller = more stable mixing
VEC
6.278
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.442
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9005
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292725
Reference Citation
The crystal structure and related material properties of Er8Hf3Si16Mo9 were obtained from the Materials Project database (MP-ID: mp-3292725, 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_Er8Hf3Si16Mo9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92643367
_cell_length_b 6.92643297
_cell_length_c 12.79064901
_cell_angle_alpha 90.09616104
_cell_angle_beta 89.90383608
_cell_angle_gamma 89.72497489
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er8Hf3Si16Mo9
_chemical_formula_sum 'Er8 Hf3 Si16 Mo9'
_cell_volume 613.62870099
_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 0.33864334 0.00163617 0.46881995 1.0
Er Er1 1 0.49741399 0.83941621 0.72058448 1.0
Er Er2 1 0.49850296 0.16268398 0.21640221 1.0
Er Er3 1 0.83941621 0.49741399 0.27941552 1.0
Er Er4 1 0.16268398 0.49850296 0.78359779 1.0
Er Er5 1 0.65868663 0.00183544 0.96911333 1.0
Er Er6 1 0.00163617 0.33864334 0.53118005 1.0
Er Er7 1 0.00183544 0.65868663 0.03088667 1.0
Hf Hf8 1 0.16851298 0.83249122 0.24772348 1.0
Hf Hf9 1 0.83249122 0.16851298 0.75227652 1.0
Hf Hf10 1 0.66651460 0.66651460 0.50000000 1.0
Si Si11 1 0.20698986 0.12893781 0.68245559 1.0
Si Si12 1 0.37437699 0.69789130 0.93365899 1.0
Si Si13 1 0.62822295 0.29339904 0.43116612 1.0
Si Si14 1 0.69789130 0.37437699 0.06634101 1.0
Si Si15 1 0.29339904 0.62822295 0.56883388 1.0
Si Si16 1 0.79225927 0.87261258 0.18185654 1.0
Si Si17 1 0.12893781 0.20698986 0.31754441 1.0
Si Si18 1 0.87261258 0.79225927 0.81814346 1.0
Si Si19 1 0.28889110 0.96795543 0.05812219 1.0
Si Si20 1 0.54049311 0.79292835 0.31056373 1.0
Si Si21 1 0.45509042 0.21095544 0.81660723 1.0
Si Si22 1 0.79292835 0.54049311 0.68943627 1.0
Si Si23 1 0.21095544 0.45509042 0.18339277 1.0
Si Si24 1 0.70796745 0.04125177 0.56155769 1.0
Si Si25 1 0.96795543 0.28889110 0.94187781 1.0
Si Si26 1 0.04125177 0.70796745 0.43844231 1.0
Mo Mo27 1 0.33262240 0.33262240 0.00000000 1.0
Mo Mo28 1 0.15624190 0.00099021 0.87268919 1.0
Mo Mo29 1 0.49646833 0.66718991 0.12272319 1.0
Mo Mo30 1 0.50478487 0.34022744 0.62413372 1.0
Mo Mo31 1 0.66718991 0.49646833 0.87727681 1.0
Mo Mo32 1 0.34022744 0.50478487 0.37586628 1.0
Mo Mo33 1 0.84096279 0.99395076 0.37281292 1.0
Mo Mo34 1 0.00099021 0.15624190 0.12731081 1.0
Mo Mo35 1 0.99395076 0.84096279 0.62718708 1.0
