Er8Si16Tc11Mo
High-Entropy Materials HEAMP-ID: mp-3292678 · Space group: P1 (#1)
Basic Information
Formula
Er8Si16Tc11Mo
MP-ID
mp-3292678
Elements
4
Sites
36
Density
8.5968
g/cm³
Volume
572.02
ų
Cell a
6.7475
Å
Cell b
6.7581
Å
Cell c
12.5446
Å
α Angle
90.00
°
β Angle
90.48
°
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 |
|---|---|---|---|
| 14.86 | 5.9632 | 2.9 | (1,0,-1) |
| 14.89 | 5.9496 | 2.0 | (0,1,1) |
| 14.89 | 5.9496 | 2.0 | (0,1,-1) |
| 18.58 | 4.7761 | 12.3 | (1,-1,0) |
| 18.59 | 4.7736 | 12.2 | (1,1,0) |
| 19.85 | 4.4724 | 11.3 | (1,-1,-1) |
| 19.86 | 4.4704 | 11.2 | (1,1,-1) |
| 19.93 | 4.4547 | 14.5 | (1,-1,1) |
| 19.94 | 4.4527 | 14.5 | (1,1,1) |
| 23.34 | 3.8108 | 3.1 | (1,-1,-2) |
| 23.35 | 3.8095 | 3.1 | (1,1,-2) |
| 23.48 | 3.7890 | 3.5 | (1,-1,2) |
| 23.49 | 3.7877 | 3.6 | (1,1,2) |
| 24.96 | 3.5677 | 4.7 | (1,0,-3) |
| 25.04 | 3.5558 | 5.0 | (0,1,3) |
| 25.04 | 3.5558 | 5.6 | (0,1,-3) |
| 25.15 | 3.5409 | 6.2 | (1,0,3) |
| 26.38 | 3.3790 | 6.1 | (0,2,0) |
| 26.42 | 3.3736 | 5.4 | (2,0,0) |
| 27.32 | 3.2648 | 21.2 | (2,0,-1) |
| 27.33 | 3.2627 | 21.0 | (0,2,1) |
| 27.33 | 3.2627 | 20.6 | (0,2,-1) |
| 27.43 | 3.2510 | 19.6 | (2,0,1) |
| 28.28 | 3.1554 | 27.0 | (1,-1,-3) |
Energy Properties
Formation Energy/atom
-0.78097
eV/atom
Energy/atom
-20.87728
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.8773
eV/atom
Volume/atom
15.89
ų
c/a Ratio
1.8592
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0091
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
1.1565
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6149
J/mol·K
Ω Parameter
12.8059
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.425%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2815
smaller = more stable mixing
VEC
6.139
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.481
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292678
Reference Citation
The crystal structure and related material properties of Er8Si16Tc11Mo were obtained from the Materials Project database (MP-ID: mp-3292678, 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_Er8Si16Tc11Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74749752
_cell_length_b 6.75808253
_cell_length_c 12.54459476
_cell_angle_alpha 89.99951121
_cell_angle_beta 90.48200415
_cell_angle_gamma 90.02933375
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er8Si16Tc11Mo
_chemical_formula_sum 'Er8 Si16 Tc11 Mo1'
_cell_volume 572.01502418
_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 0.33942837 0.99286712 0.46787060 1.0
Er Er1 1 0.50362552 0.83754992 0.71909029 1.0
Er Er2 1 0.49333834 0.15707515 0.21807718 1.0
Er Er3 1 0.83727452 0.50073464 0.27942508 1.0
Er Er4 1 0.16012116 0.49309573 0.78260554 1.0
Er Er5 1 0.66149877 0.00216156 0.97051128 1.0
Er Er6 1 0.99584061 0.33924300 0.53091070 1.0
Er Er7 1 0.00505909 0.65758585 0.03202261 1.0
Si Si8 1 0.19808080 0.12355125 0.68574010 1.0
Si Si9 1 0.38194147 0.69342952 0.93619411 1.0
Si Si10 1 0.61770863 0.30758358 0.43787436 1.0
Si Si11 1 0.69115518 0.38460191 0.06236756 1.0
Si Si12 1 0.30543452 0.61964589 0.56339768 1.0
Si Si13 1 0.80870051 0.88473831 0.18871177 1.0
Si Si14 1 0.11743120 0.19310898 0.31439629 1.0
Si Si15 1 0.88185008 0.80503611 0.81379638 1.0
Si Si16 1 0.26740862 0.98081030 0.05950997 1.0
Si Si17 1 0.52208169 0.76892119 0.31134465 1.0
Si Si18 1 0.47499085 0.21777387 0.81429952 1.0
Si Si19 1 0.78350952 0.53084085 0.68578469 1.0
Si Si20 1 0.23196961 0.48054742 0.18969494 1.0
Si Si21 1 0.71327569 0.03409540 0.56501852 1.0
Si Si22 1 0.97941668 0.26669656 0.93865024 1.0
Si Si23 1 0.02885816 0.71641178 0.43295255 1.0
Tc Tc24 1 0.33100278 0.33129601 0.00046251 1.0
Tc Tc25 1 0.16886970 0.83079083 0.24950992 1.0
Tc Tc26 1 0.83482076 0.16718360 0.75212225 1.0
Tc Tc27 1 0.66590085 0.66664052 0.49798973 1.0
Tc Tc28 1 0.18460511 0.97440979 0.86610907 1.0
Tc Tc29 1 0.52468908 0.68636020 0.11778177 1.0
Tc Tc30 1 0.48831698 0.33034537 0.62552460 1.0
Tc Tc31 1 0.67115524 0.51615934 0.87501987 1.0
Tc Tc32 1 0.31657485 0.47386135 0.38183669 1.0
Tc Tc33 1 0.82811420 0.01719492 0.37697208 1.0
Tc Tc34 1 0.97544754 0.18599383 0.13245453 1.0
Mo Mo35 1 0.01050630 0.83165833 0.62396839 1.0
