ErTaReB6
High-Entropy Materials HEAMP-ID: mp-3292744 · Space group: Pbam (#55)
Basic Information
Formula
ErTaReB6
MP-ID
mp-3292744
Elements
4
Sites
36
Density
11.2782
g/cm³
Volume
352.94
ų
Cell a
3.5361
Å
Cell b
8.8915
Å
Cell c
11.2253
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 15.79 | 5.6127 | 2.9 | (0,0,2) |
| 18.70 | 4.7462 | 3.0 | (0,1,2) |
| 25.18 | 3.5361 | 100.0 | (1,0,0) |
| 31.21 | 2.8656 | 36.2 | (0,3,1) |
| 31.24 | 2.8628 | 33.4 | (0,2,3) |
| 31.55 | 2.8356 | 1.1 | (1,1,2) |
| 31.89 | 2.8063 | 19.2 | (0,0,4) |
| 33.48 | 2.6762 | 28.0 | (0,1,4) |
| 34.21 | 2.6209 | 20.6 | (0,3,2) |
| 37.91 | 2.3731 | 1.7 | (0,2,4) |
| 38.76 | 2.3233 | 15.1 | (0,3,3) |
| 40.52 | 2.2264 | 42.5 | (1,3,1) |
| 40.54 | 2.2250 | 39.6 | (1,2,3) |
| 40.58 | 2.2229 | 3.4 | (0,4,0) |
| 41.06 | 2.1982 | 23.2 | (1,0,4) |
| 41.41 | 2.1805 | 3.1 | (0,4,1) |
| 41.48 | 2.1768 | 5.3 | (0,1,5) |
| 42.36 | 2.1340 | 34.8 | (1,1,4) |
| 42.95 | 2.1056 | 26.1 | (1,3,2) |
| 43.80 | 2.0667 | 1.4 | (0,4,2) |
| 46.06 | 1.9705 | 2.4 | (1,2,4) |
| 46.79 | 1.9417 | 20.4 | (1,3,3) |
| 48.36 | 1.8819 | 4.6 | (1,4,0) |
| 49.08 | 1.8560 | 4.8 | (1,4,1) |
Energy Properties
Formation Energy/atom
-0.71492
eV/atom
Energy/atom
-20.60447
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.6045
eV/atom
Volume/atom
9.80
ų
c/a Ratio
3.1745
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
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
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0027
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3366
J/mol·K
Ω Parameter
2.3058
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.946%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2804
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.097
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7233
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292744
Reference Citation
The crystal structure and related material properties of ErTaReB6 were obtained from the Materials Project database (MP-ID: mp-3292744, 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…
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Raw CIF Data
# generated using pymatgen
data_ErTaReB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53609128
_cell_length_b 8.89153448
_cell_length_c 11.22534317
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTaReB6
_chemical_formula_sum 'Er4 Ta4 Re4 B24'
_cell_volume 352.93913019
_cell_formula_units_Z 4
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 0.00000000 0.32332612 0.41370701 1.0
Er Er1 1 0.00000000 0.67667388 0.58629299 1.0
Er Er2 1 0.00000000 0.82332612 0.08629299 1.0
Er Er3 1 0.00000000 0.17667388 0.91370701 1.0
Ta Ta4 1 0.00000000 0.94634611 0.37585928 1.0
Ta Ta5 1 0.00000000 0.05365389 0.62414072 1.0
Ta Ta6 1 0.00000000 0.44634611 0.12414072 1.0
Ta Ta7 1 0.00000000 0.55365389 0.87585928 1.0
Re Re8 1 0.00000000 0.64465922 0.31704226 1.0
Re Re9 1 0.00000000 0.35534078 0.68295774 1.0
Re Re10 1 0.00000000 0.14465922 0.18295774 1.0
Re Re11 1 0.00000000 0.85534078 0.81704226 1.0
B B12 1 0.50000000 0.55497023 0.43396639 1.0
B B13 1 0.50000000 0.44502977 0.56603361 1.0
B B14 1 0.50000000 0.05497023 0.06603361 1.0
B B15 1 0.50000000 0.94502977 0.93396639 1.0
B B16 1 0.50000000 0.75495828 0.41865662 1.0
B B17 1 0.50000000 0.24504172 0.58134338 1.0
B B18 1 0.50000000 0.25495828 0.08134338 1.0
B B19 1 0.50000000 0.74504172 0.91865662 1.0
B B20 1 0.50000000 0.79821399 0.26261844 1.0
B B21 1 0.50000000 0.20178601 0.73738156 1.0
B B22 1 0.50000000 0.29821399 0.23738156 1.0
B B23 1 0.50000000 0.70178601 0.76261844 1.0
B B24 1 0.50000000 0.63037271 0.18102493 1.0
B B25 1 0.50000000 0.36962729 0.81897507 1.0
B B26 1 0.50000000 0.13037271 0.31897507 1.0
B B27 1 0.50000000 0.86962729 0.68102493 1.0
B B28 1 0.50000000 0.98209926 0.21320506 1.0
B B29 1 0.50000000 0.01790074 0.78679494 1.0
B B30 1 0.50000000 0.48209926 0.28679494 1.0
B B31 1 0.50000000 0.51790074 0.71320506 1.0
B B32 1 0.50000000 0.59971779 0.02647592 1.0
B B33 1 0.50000000 0.40028221 0.97352408 1.0
B B34 1 0.50000000 0.09971779 0.47352408 1.0
B B35 1 0.50000000 0.90028221 0.52647592 1.0
