Mg10B6Ir13Rh
高熵材料 HEAMP-ID: mp-3296157 · Space group: Pm (#6)
Basic Information
Formula
Mg10B6Ir13Rh
MP-ID
mp-3296157
Elements
4
Sites
30
Density
12.1921
g/cm³
Volume
396.29
ų
Cell a
2.9075
Å
Cell b
11.4114
Å
Cell c
11.9442
Å
α Angle
89.90
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 7.75 | 11.4113 | 2.4 | (0,1,0) |
| 10.71 | 8.2582 | 5.1 | (0,1,1) |
| 10.73 | 8.2438 | 14.7 | (0,1,-1) |
| 14.83 | 5.9721 | 11.4 | (0,0,2) |
| 15.53 | 5.7057 | 1.2 | (0,2,0) |
| 16.74 | 5.2951 | 9.9 | (0,1,2) |
| 16.77 | 5.2875 | 6.0 | (0,1,-2) |
| 17.21 | 5.1519 | 9.4 | (0,2,1) |
| 17.24 | 5.1449 | 6.5 | (0,2,-1) |
| 21.52 | 4.1291 | 3.5 | (0,2,2) |
| 21.56 | 4.1219 | 1.5 | (0,2,-2) |
| 22.33 | 3.9814 | 2.1 | (0,0,3) |
| 23.66 | 3.7612 | 3.1 | (0,1,3) |
| 23.68 | 3.7571 | 4.8 | (0,1,-3) |
| 24.55 | 3.6263 | 34.6 | (0,3,1) |
| 24.57 | 3.6226 | 26.4 | (0,3,-1) |
| 27.29 | 3.2678 | 4.2 | (0,2,3) |
| 27.34 | 3.2624 | 7.0 | (0,2,-3) |
| 27.78 | 3.2108 | 5.5 | (0,3,2) |
| 27.83 | 3.2057 | 3.3 | (0,3,-2) |
| 29.92 | 2.9861 | 24.4 | (0,0,4) |
| 30.75 | 2.9075 | 100.0 | (1,0,0) |
| 30.94 | 2.8900 | 6.0 | (0,1,4) |
| 30.97 | 2.8875 | 6.9 | (0,1,-4) |
Energy Properties
Formation Energy/atom
-0.52367
eV/atom
Energy/atom
-26.87630
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.8763
eV/atom
Volume/atom
13.21
ų
c/a Ratio
4.1081
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.433
Element Family
5d-TM
Solute Fraction
0.567
Interstitial Fraction
0.200
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1638
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6762
J/mol·K
Ω Parameter
0.4607
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.387%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4038
smaller = more stable mixing
VEC
5.467
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-42.827
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8395
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296157
Reference Citation
The crystal structure and related material properties of Mg10B6Ir13Rh were obtained from the Materials Project database (MP-ID: mp-3296157, 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_Mg10B6Ir13Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90748080
_cell_length_b 11.41135218
_cell_length_c 11.94420342
_cell_angle_alpha 89.89956478
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg10B6Ir13Rh
_chemical_formula_sum 'Mg10 B6 Ir13 Rh1'
_cell_volume 396.28760437
_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
Mg Mg0 1 0.50000000 0.75271122 0.20602491 1.0
Mg Mg1 1 0.50000000 0.25041919 0.79273937 1.0
Mg Mg2 1 0.50000000 0.44765583 0.12459345 1.0
Mg Mg3 1 0.50000000 0.55133276 0.87590598 1.0
Mg Mg4 1 0.50000000 0.04908714 0.12411925 1.0
Mg Mg5 1 0.50000000 0.94739236 0.87556382 1.0
Mg Mg6 1 0.50000000 0.37121231 0.35089211 1.0
Mg Mg7 1 0.50000000 0.62945615 0.64781093 1.0
Mg Mg8 1 0.50000000 0.12961481 0.35172703 1.0
Mg Mg9 1 0.50000000 0.87078813 0.64901829 1.0
B B10 1 0.50000000 0.74796286 0.96691788 1.0
B B11 1 0.50000000 0.24890257 0.03275308 1.0
B B12 1 0.50000000 0.88952490 0.40497276 1.0
B B13 1 0.50000000 0.11042685 0.59605526 1.0
B B14 1 0.50000000 0.61106205 0.40418224 1.0
B B15 1 0.50000000 0.38992908 0.59555261 1.0
Ir Ir16 1 0.00000000 0.00015225 0.50081548 1.0
Ir Ir17 1 0.00000000 0.49997028 0.49945513 1.0
Ir Ir18 1 0.00000000 0.74964665 0.82998576 1.0
Ir Ir19 1 0.00000000 0.24862027 0.17038742 1.0
Ir Ir20 1 0.00000000 0.75020789 0.46101816 1.0
Ir Ir21 1 0.00000000 0.25014181 0.54015045 1.0
Ir Ir22 1 0.00000000 0.13025055 0.95239848 1.0
Ir Ir23 1 0.00000000 0.63175381 0.04791142 1.0
Ir Ir24 1 0.00000000 0.36890381 0.95309705 1.0
Ir Ir25 1 0.00000000 0.93180173 0.27937225 1.0
Ir Ir26 1 0.00000000 0.06953689 0.72238718 1.0
Ir Ir27 1 0.00000000 0.57135048 0.27758242 1.0
Ir Ir28 1 0.00000000 0.43094946 0.72170394 1.0
Rh Rh29 1 0.00000000 0.86923594 0.04490490 1.0
