Er6Nb3Al13Ru7
High-Entropy Materials HEAMP-ID: mp-3296858 · Space group: R3m (#160)
Basic Information
Formula
Er6Nb3Al13Ru7
MP-ID
mp-3296858
Elements
4
Sites
29
Density
7.6750
g/cm³
Volume
506.39
ų
Cell a
8.9641
Å
Cell b
8.9642
Å
Cell c
8.9641
Å
α Angle
59.74
°
β Angle
59.74
°
γ Angle
59.74
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 12.07 | 7.3333 | 13.8 | (1,1,1) |
| 12.13 | 7.2956 | 1.6 | (0,1,0) |
| 12.13 | 7.2956 | 1.6 | (1,0,0) |
| 12.13 | 7.2956 | 1.6 | (0,0,1) |
| 14.00 | 6.3263 | 13.1 | (0,1,1) |
| 14.00 | 6.3263 | 13.1 | (1,0,1) |
| 14.00 | 6.3263 | 13.1 | (1,1,0) |
| 19.81 | 4.4820 | 7.4 | (1,2,1) |
| 19.81 | 4.4820 | 7.4 | (1,1,2) |
| 19.81 | 4.4820 | 7.4 | (2,1,1) |
| 19.89 | 4.4648 | 22.3 | (1,-1,0) |
| 19.89 | 4.4648 | 22.3 | (0,1,-1) |
| 19.89 | 4.4648 | 22.3 | (1,0,-1) |
| 23.26 | 3.8243 | 1.5 | (1,2,2) |
| 23.26 | 3.8243 | 1.5 | (2,2,1) |
| 23.26 | 3.8243 | 1.5 | (2,1,2) |
| 23.33 | 3.8136 | 1.4 | (0,2,1) |
| 23.33 | 3.8136 | 1.4 | (1,2,0) |
| 23.33 | 3.8136 | 2.8 | (2,0,1) |
| 23.33 | 3.8136 | 1.4 | (1,0,2) |
| 23.33 | 3.8135 | 1.4 | (2,1,0) |
| 23.36 | 3.8082 | 6.7 | (1,-1,1) |
| 23.36 | 3.8082 | 3.3 | (1,1,-1) |
| 24.27 | 3.6666 | 6.0 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.69365
eV/atom
Energy/atom
-19.42620
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.4262
eV/atom
Volume/atom
17.46
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.448
Element Family
PostTransition-Noble
Solute Fraction
0.552
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5042
J/mol·K
Ω Parameter
1.6295
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.800%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3289
smaller = more stable mixing
VEC
6.276
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.991
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9114
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296858
Reference Citation
The crystal structure and related material properties of Er6Nb3Al13Ru7 were obtained from the Materials Project database (MP-ID: mp-3296858, 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_Er6Nb3Al13Ru7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.96411934
_cell_length_b 8.96415214
_cell_length_c 8.96412397
_cell_angle_alpha 59.74457487
_cell_angle_beta 59.74460795
_cell_angle_gamma 59.74475557
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er6Nb3Al13Ru7
_chemical_formula_sum 'Er6 Nb3 Al13 Ru7'
_cell_volume 506.38870982
_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 0.70869175 0.70868917 0.28551012 1.0
Er Er1 1 0.29302637 0.70863105 0.29302869 1.0
Er Er2 1 0.70862681 0.29303041 0.29302890 1.0
Er Er3 1 0.29302514 0.29302926 0.70862979 1.0
Er Er4 1 0.70869230 0.28550990 0.70869016 1.0
Er Er5 1 0.28551010 0.70869046 0.70869198 1.0
Nb Nb6 1 0.87800200 0.87799872 0.36051826 1.0
Nb Nb7 1 0.87800271 0.36052057 0.87799802 1.0
Nb Nb8 1 0.36051818 0.87800042 0.87800019 1.0
Al Al9 1 0.88160434 0.88160282 0.88160275 1.0
Al Al10 1 0.12030388 0.12030504 0.63886630 1.0
Al Al11 1 0.12030400 0.63886636 0.12030548 1.0
Al Al12 1 0.63886462 0.12030493 0.12030580 1.0
Al Al13 1 0.12110145 0.12108291 0.12109859 1.0
Al Al14 1 0.67203913 0.67203817 0.99062636 1.0
Al Al15 1 0.67203745 0.99062741 0.67203801 1.0
Al Al16 1 0.99062578 0.67203899 0.67203862 1.0
Al Al17 1 0.66800422 0.66800627 0.66800852 1.0
Al Al18 1 0.33062449 0.33062388 0.01059334 1.0
Al Al19 1 0.33062411 0.01059182 0.33062541 1.0
Al Al20 1 0.01059195 0.33062543 0.33062517 1.0
Al Al21 1 0.33077353 0.33077492 0.33075922 1.0
Ru Ru22 1 0.00196459 0.00196850 0.00196700 1.0
Ru Ru23 1 0.99855101 0.99855344 0.49760128 1.0
Ru Ru24 1 0.50305507 0.99562766 0.50305415 1.0
Ru Ru25 1 0.99562604 0.50305489 0.50305627 1.0
Ru Ru26 1 0.50305677 0.50305376 0.99562791 1.0
Ru Ru27 1 0.99855263 0.49760090 0.99855187 1.0
Ru Ru28 1 0.49760058 0.99855294 0.99855285 1.0
