Er8Ti9Si16Tc3
High-Entropy Materials HEAMP-ID: mp-3294361 · Space group: C2 (#5)
Basic Information
Formula
Er8Ti9Si16Tc3
MP-ID
mp-3294361
Elements
4
Sites
36
Density
6.8385
g/cm³
Volume
610.02
ų
Cell a
6.9226
Å
Cell b
6.9226
Å
Cell c
12.7294
Å
α Angle
90.08
°
β Angle
89.92
°
γ Angle
90.09
°
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 |
|---|---|---|---|
| 6.94 | 12.7294 | 3.8 | (0,0,1) |
| 12.79 | 6.9226 | 1.8 | (1,0,0) |
| 14.56 | 6.0850 | 1.9 | (1,0,1) |
| 14.57 | 6.0779 | 2.0 | (1,0,-1) |
| 18.11 | 4.8990 | 26.8 | (1,-1,0) |
| 18.14 | 4.8911 | 18.1 | (1,1,0) |
| 18.93 | 4.6886 | 2.7 | (1,0,2) |
| 18.95 | 4.6821 | 2.5 | (1,0,-2) |
| 19.40 | 4.5751 | 24.8 | (1,-1,1) |
| 19.43 | 4.5690 | 35.7 | (1,-1,-1) |
| 19.44 | 4.5656 | 49.7 | (1,1,1) |
| 22.93 | 3.8784 | 1.0 | (1,-1,-2) |
| 22.93 | 3.8782 | 2.7 | (1,1,2) |
| 24.59 | 3.6199 | 11.9 | (1,0,3) |
| 24.62 | 3.6154 | 8.6 | (1,0,-3) |
| 25.74 | 3.4613 | 4.8 | (2,0,0) |
| 26.68 | 3.3412 | 8.3 | (2,0,1) |
| 26.70 | 3.3388 | 11.1 | (2,0,-1) |
| 27.79 | 3.2105 | 5.6 | (1,-1,3) |
| 27.84 | 3.2051 | 5.9 | (1,1,3) |
| 27.84 | 3.2042 | 2.3 | (1,-1,-3) |
| 28.04 | 3.1824 | 32.2 | (0,0,4) |
| 28.82 | 3.0979 | 1.9 | (2,-1,0) |
| 29.36 | 3.0425 | 11.7 | (2,0,2) |
Energy Properties
Formation Energy/atom
-0.85830
eV/atom
Energy/atom
-17.69490
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.6949
eV/atom
Volume/atom
16.95
ų
c/a Ratio
1.8388
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8600
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.001410
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
0.6131
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.425%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2705
smaller = more stable mixing
VEC
5.861
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-31.111
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-3294361
Reference Citation
The crystal structure and related material properties of Er8Ti9Si16Tc3 were obtained from the Materials Project database (MP-ID: mp-3294361, 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_Er8Ti9Si16Tc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92260660
_cell_length_b 6.92260660
_cell_length_c 12.72944067
_cell_angle_alpha 90.08028473
_cell_angle_beta 89.91971527
_cell_angle_gamma 90.09286895
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er8Ti9Si16Tc3
_chemical_formula_sum 'Er8 Ti9 Si16 Tc3'
_cell_volume 610.02439575
_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 0.33938034 0.00104920 0.46702778 1.0
Er Er1 1 0.49887940 0.84134825 0.71970795 1.0
Er Er2 1 0.49952588 0.15859126 0.21768377 1.0
Er Er3 1 0.84134825 0.49887940 0.28029205 1.0
Er Er4 1 0.15859126 0.49952588 0.78231623 1.0
Er Er5 1 0.66015675 0.00061061 0.96827910 1.0
Er Er6 1 0.00104920 0.33938034 0.53297222 1.0
Er Er7 1 0.00061061 0.66015675 0.03172090 1.0
Ti Ti8 1 0.67331164 0.67331164 0.50000000 1.0
Ti Ti9 1 0.15201378 0.00567770 0.87702214 1.0
Ti Ti10 1 0.49399137 0.65342433 0.12485758 1.0
Ti Ti11 1 0.50442116 0.34892717 0.62774801 1.0
Ti Ti12 1 0.65342433 0.49399137 0.87514242 1.0
Ti Ti13 1 0.34892717 0.50442116 0.37225199 1.0
Ti Ti14 1 0.84739953 0.99189942 0.37617807 1.0
Ti Ti15 1 0.00567770 0.15201378 0.12297786 1.0
Ti Ti16 1 0.99189942 0.84739953 0.62382193 1.0
Si Si17 1 0.20040374 0.12984496 0.68446117 1.0
Si Si18 1 0.37042044 0.70112741 0.93319303 1.0
Si Si19 1 0.63283691 0.29707627 0.43496404 1.0
Si Si20 1 0.70112741 0.37042044 0.06680697 1.0
Si Si21 1 0.29707627 0.63283691 0.56503596 1.0
Si Si22 1 0.79841436 0.86977251 0.18357843 1.0
Si Si23 1 0.12984496 0.20040374 0.31553883 1.0
Si Si24 1 0.86977251 0.79841436 0.81642157 1.0
Si Si25 1 0.29193796 0.95217022 0.06609989 1.0
Si Si26 1 0.54714590 0.79078509 0.31527697 1.0
Si Si27 1 0.45149499 0.20947846 0.81677145 1.0
Si Si28 1 0.79078509 0.54714590 0.68472303 1.0
Si Si29 1 0.20947846 0.45149499 0.18322855 1.0
Si Si30 1 0.70648788 0.04922520 0.56772781 1.0
Si Si31 1 0.95217022 0.29193796 0.93390011 1.0
Si Si32 1 0.04922520 0.70648788 0.43227219 1.0
Tc Tc33 1 0.32773012 0.32773012 0.00000000 1.0
Tc Tc34 1 0.17403388 0.82900690 0.24800263 1.0
Tc Tc35 1 0.82900690 0.17403388 0.75199737 1.0
