Basic Information
Formula
Tm20Ir7Rh5
MP-ID
mp-3295512
Elements
3
Sites
32
Density
12.2094
g/cm³
Volume
712.49
ų
Cell a
10.6533
Å
Cell b
10.6533
Å
Cell c
6.2779
Å
α Angle
90.01
°
β Angle
90.01
°
γ Angle
89.86
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 8.30 | 10.6532 | 3.4 | (1,0,0) |
| 11.76 | 7.5240 | 4.4 | (1,-1,0) |
| 23.42 | 3.7981 | 17.6 | (2,1,-1) |
| 23.43 | 3.7969 | 17.0 | (2,1,1) |
| 23.45 | 3.7931 | 15.1 | (2,-1,-1) |
| 23.46 | 3.7927 | 14.5 | (2,-1,1) |
| 23.65 | 3.7620 | 2.6 | (2,-2,0) |
| 26.44 | 3.3713 | 2.9 | (3,1,0) |
| 26.48 | 3.3665 | 3.7 | (3,-1,0) |
| 28.43 | 3.1390 | 4.9 | (0,0,2) |
| 29.67 | 3.0112 | 36.7 | (1,0,-2) |
| 29.67 | 3.0108 | 29.3 | (1,0,2) |
| 30.08 | 2.9705 | 46.6 | (3,1,-1) |
| 30.09 | 2.9697 | 53.9 | (3,1,1) |
| 30.12 | 2.9670 | 47.4 | (3,-1,-1) |
| 30.12 | 2.9666 | 53.7 | (3,-1,1) |
| 33.12 | 2.7046 | 27.8 | (2,0,-2) |
| 33.13 | 2.7040 | 27.4 | (2,0,2) |
| 33.49 | 2.6761 | 35.7 | (3,2,-1) |
| 33.49 | 2.6755 | 39.6 | (3,2,1) |
| 33.55 | 2.6711 | 39.6 | (3,-2,-1) |
| 33.55 | 2.6709 | 39.7 | (3,-2,1) |
| 34.19 | 2.6223 | 36.6 | (2,1,-2) |
| 34.20 | 2.6216 | 28.5 | (2,1,2) |
Energy Properties
Formation Energy/atom
-0.94101
eV/atom
Energy/atom
-38.11656
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.1166
eV/atom
Volume/atom
22.27
ų
c/a Ratio
0.5893
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0374
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9163
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6178
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.054%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4767
smaller = more stable mixing
VEC
11.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8340
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295512
Reference Citation
The crystal structure and related material properties of Tm20Ir7Rh5 were obtained from the Materials Project database (MP-ID: mp-3295512, 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_Tm20Ir7Rh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65327350
_cell_length_b 10.65327350
_cell_length_c 6.27792424
_cell_angle_alpha 90.01392762
_cell_angle_beta 90.01392762
_cell_angle_gamma 89.86367597
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm20Ir7Rh5
_chemical_formula_sum 'Tm20 Ir7 Rh5'
_cell_volume 712.49360239
_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
Tm Tm0 1 0.29022088 0.08749436 0.38274611 1.0
Tm Tm1 1 0.29035526 0.91214034 0.88159265 1.0
Tm Tm2 1 0.70850950 0.08731619 0.88106282 1.0
Tm Tm3 1 0.70831848 0.90936813 0.38217410 1.0
Tm Tm4 1 0.58746588 0.79033782 0.88262204 1.0
Tm Tm5 1 0.58640584 0.20898405 0.38155740 1.0
Tm Tm6 1 0.41136199 0.79047161 0.38221240 1.0
Tm Tm7 1 0.41159538 0.20899435 0.88127324 1.0
Tm Tm8 1 0.20966218 0.41253412 0.61737796 1.0
Tm Tm9 1 0.20952839 0.58863801 0.11778760 1.0
Tm Tm10 1 0.79101595 0.41359416 0.11844260 1.0
Tm Tm11 1 0.79100565 0.58840462 0.61872676 1.0
Tm Tm12 1 0.91250564 0.70977912 0.11725389 1.0
Tm Tm13 1 0.91268381 0.29149050 0.61893718 1.0
Tm Tm14 1 0.08785966 0.70964474 0.61840735 1.0
Tm Tm15 1 0.09063187 0.29168152 0.11782590 1.0
Tm Tm16 1 0.99922805 0.00000343 0.49976398 1.0
Tm Tm17 1 0.99999657 0.00077195 0.00023602 1.0
Tm Tm18 1 0.50010042 0.49933887 0.99974510 1.0
Tm Tm19 1 0.50066113 0.49989958 0.50025490 1.0
Ir Ir20 1 0.84528293 0.84720574 0.75064944 1.0
Ir Ir21 1 0.15279426 0.15471707 0.74935056 1.0
Ir Ir22 1 0.15397766 0.84602234 0.25000000 1.0
Ir Ir23 1 0.65529912 0.34470088 0.75000000 1.0
Ir Ir24 1 0.65475913 0.65325674 0.24959642 1.0
Ir Ir25 1 0.34674326 0.34524087 0.25040358 1.0
Ir Ir26 1 0.34578669 0.65421331 0.75000000 1.0
Rh Rh27 1 0.84541383 0.15458617 0.25000000 1.0
Rh Rh28 1 0.50027517 0.99995450 0.12951057 1.0
Rh Rh29 1 0.50028237 0.99977344 0.62877188 1.0
Rh Rh30 1 0.00022656 0.49971763 0.87122812 1.0
Rh Rh31 1 0.00004550 0.49972483 0.37048943 1.0
