Ho3ReB7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-973395 · Space group: Cmcm (#63)
Basic Information
Formula
Ho3ReB7
MP-ID
mp-973395
Elements
3
Sites
22
Density
9.7723
g/cm³
Volume
257.15
ų
Cell a
8.0477
Å
Cell b
8.0477
Å
Cell c
9.3168
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
154.78
°
Space Group
Cmcm
Point Group
mmm
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 |
|---|---|---|---|
| 11.27 | 7.8535 | 10.3 | (1,-1,0) |
| 14.75 | 6.0048 | 2.1 | (1,-1,1) |
| 19.05 | 4.6584 | 6.4 | (0,0,2) |
| 22.19 | 4.0066 | 1.6 | (1,-1,2) |
| 22.19 | 4.0066 | 1.6 | (1,-1,-2) |
| 22.64 | 3.9268 | 1.9 | (2,-2,0) |
| 24.60 | 3.6185 | 4.8 | (2,-2,1) |
| 25.98 | 3.4297 | 100.0 | (1,0,0) |
| 27.72 | 3.2185 | 10.1 | (1,0,1) |
| 27.72 | 3.2185 | 10.1 | (1,0,-1) |
| 29.76 | 3.0024 | 34.6 | (2,-2,2) |
| 29.76 | 3.0024 | 34.6 | (2,-2,-2) |
| 30.96 | 2.8880 | 64.5 | (1,-1,3) |
| 32.14 | 2.7846 | 2.6 | (2,-1,1) |
| 32.14 | 2.7846 | 7.7 | (2,-1,-1) |
| 34.25 | 2.6178 | 31.7 | (3,-3,0) |
| 35.62 | 2.5202 | 11.8 | (3,-3,1) |
| 35.62 | 2.5202 | 11.8 | (3,-3,-1) |
| 36.33 | 2.4729 | 3.8 | (2,-1,2) |
| 36.33 | 2.4729 | 7.6 | (2,-1,-2) |
| 36.33 | 2.4729 | 3.8 | (1,-2,2) |
| 36.90 | 2.4359 | 10.0 | (2,-2,3) |
| 36.90 | 2.4359 | 10.0 | (2,-2,-3) |
| 38.43 | 2.3421 | 11.5 | (3,-2,0) |
Energy Properties
Formation Energy/atom
-0.70177
eV/atom
Energy/atom
-19.10896
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1090
eV/atom
Volume/atom
11.69
ų
c/a Ratio
1.1577
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6193
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.002410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.636
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8600
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1498
J/mol·K
Ω Parameter
7.0965
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.055%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3552
smaller = more stable mixing
VEC
5.545
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.299
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7828
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.557
Family
Interstitial Alloy
Matrix Element
B · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973395
Reference Citation
The crystal structure and related material properties of Ho3ReB7 were obtained from the Materials Project database (MP-ID: mp-973395, 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_Ho3ReB7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04768507
_cell_length_b 8.04768419
_cell_length_c 9.31680349
_cell_angle_alpha 90.00000778
_cell_angle_beta 89.99998095
_cell_angle_gamma 154.77536577
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3ReB7
_chemical_formula_sum 'Ho6 Re2 B14'
_cell_volume 257.15202963
_cell_formula_units_Z 2
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
Ho Ho0 1 0.89482202 0.10517894 0.05963026 1.0
Ho Ho1 1 0.10516483 0.89483572 0.55971289 1.0
Ho Ho2 1 0.10516458 0.89483552 0.94028721 1.0
Ho Ho3 1 0.89482241 0.10517929 0.44036978 1.0
Ho Ho4 1 0.24223233 0.75776825 0.24999985 1.0
Ho Ho5 1 0.75779541 0.24220367 0.74999998 1.0
Re Re6 1 0.05326675 0.94675303 0.24999915 1.0
Re Re7 1 0.94676935 0.05323014 0.75000256 1.0
B B8 1 0.45590640 0.54409054 0.24999999 1.0
B B9 1 0.54405466 0.45594509 0.74999987 1.0
B B10 1 0.72742386 0.27257642 0.03430463 1.0
B B11 1 0.27258330 0.72741548 0.53433537 1.0
B B12 1 0.27258320 0.72741554 0.96566457 1.0
B B13 1 0.72742377 0.27257644 0.46569523 1.0
B B14 1 0.63219372 0.36780280 0.34989253 1.0
B B15 1 0.36782046 0.63217859 0.84985847 1.0
B B16 1 0.36782008 0.63217905 0.65014124 1.0
B B17 1 0.63219342 0.36780285 0.15010757 1.0
B B18 1 0.52026229 0.47973377 0.40477290 1.0
B B19 1 0.47971673 0.52028323 0.90472564 1.0
B B20 1 0.47971704 0.52028297 0.59527349 1.0
B B21 1 0.52026237 0.47973364 0.09522784 1.0
