ErLu5Bi2Mo
High-Entropy Materials HEAMP-ID: mp-3252268 · Space group: Amm2 (#38)
Basic Information
Formula
ErLu5Bi2Mo
MP-ID
mp-3252268
Elements
4
Sites
9
Density
10.6015
g/cm³
Volume
243.72
ų
Cell a
8.0707
Å
Cell b
8.0716
Å
Cell c
4.3199
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 20.56 | 4.3199 | 9.9 | (0,0,0,1) |
| 22.02 | 4.0358 | 4.2 | (1,1,-2,0) |
| 22.03 | 4.0353 | 2.3 | (2,-1,-1,0) |
| 30.31 | 2.9491 | 100.0 | (1,1,-2,1) |
| 30.31 | 2.9489 | 50.7 | (2,-1,-1,1) |
| 32.96 | 2.7172 | 28.1 | (0,2,-2,1) |
| 32.97 | 2.7170 | 60.5 | (2,0,-2,1) |
| 33.93 | 2.6421 | 25.5 | (1,2,-3,0) |
| 33.93 | 2.6420 | 11.9 | (2,1,-3,0) |
| 33.93 | 2.6420 | 11.9 | (2,-3,1,0) |
| 33.93 | 2.6418 | 24.7 | (3,-1,-2,0) |
| 38.64 | 2.3302 | 17.6 | (0,3,-3,0) |
| 38.64 | 2.3299 | 34.8 | (3,0,-3,0) |
| 40.00 | 2.2540 | 10.4 | (1,2,-3,1) |
| 40.00 | 2.2540 | 10.4 | (1,-3,2,1) |
| 40.00 | 2.2539 | 10.0 | (2,1,-3,1) |
| 40.00 | 2.2539 | 10.0 | (2,-3,1,1) |
| 40.01 | 2.2538 | 9.3 | (3,-1,-2,1) |
| 40.01 | 2.2538 | 9.3 | (3,-2,-1,1) |
| 41.82 | 2.1600 | 38.1 | (0,0,0,2) |
| 44.92 | 2.0179 | 2.9 | (2,2,-4,0) |
| 44.92 | 2.0179 | 2.9 | (2,-4,2,0) |
| 44.93 | 2.0177 | 2.9 | (4,-2,-2,0) |
| 46.86 | 1.9388 | 1.9 | (1,3,-4,0) |
Energy Properties
Formation Energy/atom
-0.49075
eV/atom
Energy/atom
-41.31312
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.3131
eV/atom
Volume/atom
27.08
ų
c/a Ratio
0.5353
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Lu · 0.556
Element Family
Lanthanide
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1491
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5533
J/mol·K
Ω Parameter
4.3688
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.063%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3799
smaller = more stable mixing
VEC
4.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
3.745
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8289
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3252268
Reference Citation
The crystal structure and related material properties of ErLu5Bi2Mo were obtained from the Materials Project database (MP-ID: mp-3252268, 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_ErLu5Bi2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07068703
_cell_length_b 8.07159136
_cell_length_c 4.31989751
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99628190
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErLu5Bi2Mo
_chemical_formula_sum 'Er1 Lu5 Bi2 Mo1'
_cell_volume 243.71935411
_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 0.61030081 0.00000000 0.50000000 1.0
Lu Lu1 1 0.38618778 0.38637478 0.50000000 1.0
Lu Lu2 1 0.99981400 0.61362522 0.50000000 1.0
Lu Lu3 1 0.00065394 0.23453253 0.00000000 1.0
Lu Lu4 1 0.76612141 0.76546747 0.00000000 1.0
Lu Lu5 1 0.23548355 0.00000000 0.00000000 1.0
Bi Bi6 1 0.66740192 0.33510174 0.00000000 1.0
Bi Bi7 1 0.33229818 0.66489826 0.00000000 1.0
Mo Mo8 1 0.00173941 1.00000000 0.50000000 1.0
