Er8Nb11Si16Mo
高熵材料 HEAMP-ID: mp-3293449 · Space group: P1 (#1)
Basic Information
Formula
Er8Nb11Si16Mo
MP-ID
mp-3293449
Elements
4
Sites
36
Density
7.5631
g/cm³
Volume
637.89
ų
Cell a
6.8176
Å
Cell b
7.0387
Å
Cell c
13.2930
Å
α Angle
90.05
°
β Angle
89.94
°
γ Angle
89.94
°
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 |
|---|---|---|---|
| 14.23 | 6.2229 | 6.9 | (0,1,-1) |
| 14.24 | 6.2181 | 7.1 | (0,1,1) |
| 18.11 | 4.8995 | 6.6 | (1,1,0) |
| 18.12 | 4.8946 | 6.8 | (1,-1,0) |
| 19.31 | 4.5973 | 1.1 | (1,1,1) |
| 19.31 | 4.5971 | 1.2 | (1,1,-1) |
| 19.33 | 4.5911 | 1.1 | (1,-1,-1) |
| 22.54 | 3.9440 | 9.6 | (1,1,2) |
| 22.54 | 3.9439 | 8.8 | (1,-1,2) |
| 22.55 | 3.9436 | 9.3 | (1,1,-2) |
| 22.58 | 3.9386 | 9.3 | (1,-1,-2) |
| 23.72 | 3.7514 | 49.4 | (0,1,-3) |
| 23.74 | 3.7482 | 47.7 | (0,1,3) |
| 25.31 | 3.5194 | 38.1 | (0,2,0) |
| 26.14 | 3.4088 | 46.4 | (2,0,0) |
| 26.83 | 3.3232 | 96.3 | (0,0,4) |
| 27.00 | 3.3028 | 1.6 | (2,0,1) |
| 27.01 | 3.3011 | 1.5 | (2,0,-1) |
| 27.13 | 3.2872 | 7.1 | (1,-1,3) |
| 27.13 | 3.2865 | 6.9 | (1,1,3) |
| 27.14 | 3.2862 | 7.9 | (1,1,-3) |
| 27.17 | 3.2826 | 7.6 | (1,-1,-3) |
| 28.53 | 3.1285 | 9.9 | (1,2,0) |
| 28.55 | 3.1260 | 9.7 | (1,-2,0) |
Energy Properties
Formation Energy/atom
-0.86228
eV/atom
Energy/atom
-20.58258
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5826
eV/atom
Volume/atom
17.72
ų
c/a Ratio
1.9498
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0036
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
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
0.7002
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.331%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2698
smaller = more stable mixing
VEC
6.139
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.438
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293449
Reference Citation
The crystal structure and related material properties of Er8Nb11Si16Mo were obtained from the Materials Project database (MP-ID: mp-3293449, 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_Er8Nb11Si16Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81759587
_cell_length_b 7.03873235
_cell_length_c 13.29294701
_cell_angle_alpha 90.05409265
_cell_angle_beta 89.93998754
_cell_angle_gamma 89.94283447
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er8Nb11Si16Mo
_chemical_formula_sum 'Er8 Nb11 Si16 Mo1'
_cell_volume 637.89078856
_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 0.50409603 0.32808053 0.09628179 1.0
Er Er1 1 0.00278894 0.17258216 0.40356173 1.0
Er Er2 1 0.49608949 0.67211581 0.59596216 1.0
Er Er3 1 0.99660580 0.82839088 0.90309060 1.0
Er Er4 1 0.49580521 0.67187637 0.90269727 1.0
Er Er5 1 0.99633248 0.82808381 0.59603466 1.0
Er Er6 1 0.50320306 0.32777562 0.40516504 1.0
Er Er7 1 0.00407525 0.17234784 0.09662060 1.0
Nb Nb8 1 0.83857262 0.32398971 0.62489119 1.0
Nb Nb9 1 0.33719120 0.17603409 0.87362266 1.0
Nb Nb10 1 0.16324456 0.67642475 0.12561622 1.0
Nb Nb11 1 0.66074357 0.82515319 0.37537886 1.0
Nb Nb12 1 0.16435090 0.67648796 0.37602192 1.0
Nb Nb13 1 0.66300586 0.82381738 0.12567707 1.0
Nb Nb14 1 0.83728621 0.32292686 0.87311011 1.0
Nb Nb15 1 0.66251307 0.00820712 0.74896737 1.0
Nb Nb16 1 0.16219950 0.49181075 0.74893736 1.0
Nb Nb17 1 0.33787367 0.99344269 0.25073762 1.0
Nb Nb18 1 0.83802495 0.50801052 0.25033304 1.0
Si Si19 1 0.65899494 0.03727040 0.54187453 1.0
Si Si20 1 0.16311605 0.46404141 0.95953892 1.0
Si Si21 1 0.33687283 0.96433812 0.04019143 1.0
Si Si22 1 0.83718669 0.53602942 0.45943659 1.0
Si Si23 1 0.33486793 0.96601828 0.46217850 1.0
Si Si24 1 0.83734639 0.53558518 0.04006732 1.0
Si Si25 1 0.66296195 0.03563075 0.95972871 1.0
Si Si26 1 0.16521213 0.45967413 0.54174918 1.0
Si Si27 1 0.53842922 0.37732336 0.74778082 1.0
Si Si28 1 0.04359584 0.12048167 0.74830702 1.0
Si Si29 1 0.45954216 0.62019713 0.25042821 1.0
Si Si30 1 0.95943277 0.87972241 0.25065452 1.0
Si Si31 1 0.79439624 0.62608528 0.74952579 1.0
Si Si32 1 0.29610284 0.87477044 0.74918721 1.0
Si Si33 1 0.20576741 0.37353204 0.25038051 1.0
Si Si34 1 0.70512386 0.12749769 0.25008964 1.0
Mo Mo35 1 0.33704341 0.17424525 0.62617584 1.0
