Er8Ti5Si16Mo7
High-Entropy Materials HEAMP-ID: mp-3295145 · Space group: P1 (#1)
Basic Information
Formula
Er8Ti5Si16Mo7
MP-ID
mp-3295145
Elements
4
Sites
36
Density
7.4252
g/cm³
Volume
603.45
ų
Cell a
6.8856
Å
Cell b
6.8844
Å
Cell c
12.7301
Å
α Angle
89.88
°
β Angle
89.99
°
γ Angle
90.03
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 6.94 | 12.7301 | 7.1 | (0,0,1) |
| 12.86 | 6.8856 | 1.9 | (1,0,0) |
| 12.86 | 6.8844 | 1.8 | (0,1,0) |
| 13.91 | 6.3650 | 1.7 | (0,0,2) |
| 14.61 | 6.0611 | 8.3 | (0,1,1) |
| 14.63 | 6.0567 | 12.5 | (1,0,1) |
| 14.63 | 6.0562 | 12.0 | (1,0,-1) |
| 14.64 | 6.0501 | 15.9 | (0,1,-1) |
| 18.22 | 4.8695 | 20.3 | (1,-1,0) |
| 18.23 | 4.8673 | 20.4 | (1,1,0) |
| 18.97 | 4.6787 | 3.8 | (0,1,2) |
| 18.99 | 4.6742 | 7.6 | (1,0,2) |
| 18.99 | 4.6737 | 7.0 | (1,0,-2) |
| 19.01 | 4.6685 | 10.5 | (0,1,-2) |
| 19.51 | 4.5504 | 13.9 | (1,-1,-1) |
| 19.51 | 4.5488 | 10.1 | (1,1,1) |
| 19.53 | 4.5459 | 10.2 | (1,-1,1) |
| 19.54 | 4.5439 | 13.8 | (1,1,-1) |
| 24.62 | 3.6158 | 19.6 | (0,1,3) |
| 24.64 | 3.6126 | 23.1 | (1,0,3) |
| 24.65 | 3.6123 | 21.4 | (1,0,-3) |
| 24.67 | 3.6088 | 25.8 | (0,1,-3) |
| 25.88 | 3.4428 | 15.9 | (2,0,0) |
| 25.88 | 3.4422 | 22.6 | (0,2,0) |
Energy Properties
Formation Energy/atom
-0.81339
eV/atom
Energy/atom
-19.11829
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1183
eV/atom
Volume/atom
16.76
ų
c/a Ratio
1.8488
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0352
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
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
1.2873
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.7022
J/mol·K
Ω Parameter
0.7556
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.350%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3265
smaller = more stable mixing
VEC
6.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.086
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9286
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295145
Reference Citation
The crystal structure and related material properties of Er8Ti5Si16Mo7 were obtained from the Materials Project database (MP-ID: mp-3295145, 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_Er8Ti5Si16Mo7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88562368
_cell_length_b 6.88438494
_cell_length_c 12.73009467
_cell_angle_alpha 89.87522869
_cell_angle_beta 89.99423576
_cell_angle_gamma 90.02559411
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er8Ti5Si16Mo7
_chemical_formula_sum 'Er8 Ti5 Si16 Mo7'
_cell_volume 603.44679883
_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 0.34091393 0.00142901 0.46720201 1.0
Er Er1 1 0.49917509 0.84041092 0.71898262 1.0
Er Er2 1 0.50048481 0.16014592 0.21864225 1.0
Er Er3 1 0.83929219 0.49805394 0.28079898 1.0
Er Er4 1 0.15992025 0.50069957 0.78298035 1.0
Er Er5 1 0.65950914 0.99888189 0.96855618 1.0
Er Er6 1 0.00186734 0.33954667 0.53157273 1.0
Er Er7 1 0.99755160 0.66073033 0.03115339 1.0
Ti Ti8 1 0.33008400 0.33117916 0.99960641 1.0
Ti Ti9 1 0.16835601 0.83009145 0.24989957 1.0
Ti Ti10 1 0.82852230 0.17092352 0.75051426 1.0
Ti Ti11 1 0.66907154 0.66665555 0.49904598 1.0
Ti Ti12 1 0.99459137 0.84176141 0.62596963 1.0
Si Si13 1 0.20413381 0.13018862 0.68297674 1.0
Si Si14 1 0.37071810 0.70321215 0.93340638 1.0
Si Si15 1 0.63097467 0.29792401 0.43329554 1.0
Si Si16 1 0.70067251 0.36996489 0.06694294 1.0
Si Si17 1 0.29999977 0.62928819 0.56615065 1.0
Si Si18 1 0.79744316 0.87058184 0.18304635 1.0
Si Si19 1 0.12794510 0.20196030 0.31695503 1.0
Si Si20 1 0.87127680 0.79815452 0.81672864 1.0
Si Si21 1 0.28976827 0.95918697 0.06236631 1.0
Si Si22 1 0.53996602 0.79005593 0.31220758 1.0
Si Si23 1 0.45901941 0.20973924 0.81239790 1.0
Si Si24 1 0.79145304 0.54235618 0.68807443 1.0
Si Si25 1 0.20921047 0.45896148 0.18743227 1.0
Si Si26 1 0.71016849 0.04274170 0.56285422 1.0
Si Si27 1 0.95837543 0.29101556 0.93781084 1.0
Si Si28 1 0.04331227 0.70957550 0.43773208 1.0
Mo Mo29 1 0.15927278 0.00868876 0.87484725 1.0
Mo Mo30 1 0.49240134 0.65822718 0.12405762 1.0
Mo Mo31 1 0.50830745 0.34170101 0.62376029 1.0
Mo Mo32 1 0.65668162 0.49214996 0.87776294 1.0
Mo Mo33 1 0.34335890 0.50409481 0.37462672 1.0
Mo Mo34 1 0.83992228 0.99118209 0.37308965 1.0
Mo Mo35 1 0.00628175 0.15854377 0.12655326 1.0
