Basic Information
Formula
Ti7Pt20Rh
MP-ID
mp-3295521
Elements
3
Sites
28
Density
17.0912
g/cm³
Volume
421.63
ų
Cell a
5.5454
Å
Cell b
5.5478
Å
Cell c
15.8228
Å
α Angle
90.09
°
β Angle
90.00
°
γ Angle
119.99
°
Space Group
Cm
Point Group
m
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 |
|---|---|---|---|
| 5.59 | 15.8228 | 2.5 | (0,0,0,1) |
| 18.47 | 4.8032 | 2.8 | (1,0,-1,0) |
| 19.31 | 4.5972 | 2.9 | (1,0,-1,-1) |
| 19.31 | 4.5956 | 1.6 | (0,1,-1,1) |
| 21.62 | 4.1102 | 12.2 | (0,1,-1,-2) |
| 21.64 | 4.1073 | 3.3 | (1,0,-1,-2) |
| 21.65 | 4.1041 | 14.2 | (1,0,-1,2) |
| 21.66 | 4.1038 | 2.6 | (0,1,-1,2) |
| 25.05 | 3.5552 | 9.1 | (0,1,-1,-3) |
| 25.06 | 3.5528 | 6.7 | (1,0,-1,-3) |
| 25.09 | 3.5497 | 10.6 | (1,0,-1,3) |
| 25.09 | 3.5490 | 1.6 | (0,1,-1,3) |
| 29.24 | 3.0548 | 6.7 | (1,0,-1,-4) |
| 29.26 | 3.0522 | 4.2 | (1,0,-1,4) |
| 29.27 | 3.0514 | 5.8 | (0,1,-1,4) |
| 32.27 | 2.7739 | 16.5 | (1,1,-2,0) |
| 32.29 | 2.7727 | 11.5 | (2,-1,-1,0) |
| 33.91 | 2.6436 | 5.0 | (1,0,-1,-5) |
| 33.95 | 2.6408 | 4.3 | (0,1,-1,5) |
| 37.43 | 2.4026 | 3.0 | (0,2,-2,0) |
| 37.45 | 2.4016 | 5.8 | (2,0,-2,0) |
| 37.87 | 2.3760 | 4.8 | (0,2,-2,-1) |
| 37.90 | 2.3741 | 10.4 | (2,0,-2,1) |
| 39.17 | 2.3001 | 7.3 | (0,2,-2,-2) |
Energy Properties
Formation Energy/atom
-0.92507
eV/atom
Energy/atom
-41.79846
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.7985
eV/atom
Volume/atom
15.06
ų
c/a Ratio
2.8533
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0154
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.714
Element Family
5d-TM
Solute Fraction
0.286
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7059
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.8690
J/mol·K
Ω Parameter
0.2989
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.616%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3204
smaller = more stable mixing
VEC
8.464
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-39.725
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6426
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295521
Reference Citation
The crystal structure and related material properties of Ti7Pt20Rh were obtained from the Materials Project database (MP-ID: mp-3295521, 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_Ti7Pt20Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54542096
_cell_length_b 5.54779492
_cell_length_c 15.82284229
_cell_angle_alpha 90.08663972
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98584004
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti7Pt20Rh
_chemical_formula_sum 'Ti7 Pt20 Rh1'
_cell_volume 421.62983783
_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
Ti Ti0 1 0.99770924 0.99541947 0.71771708 1.0
Ti Ti1 1 0.66664391 0.33328782 0.85568006 1.0
Ti Ti2 1 0.33387691 0.66775582 0.14461902 1.0
Ti Ti3 1 0.99990224 0.99980549 0.28066348 1.0
Ti Ti4 1 0.67091646 0.34183191 0.43391606 1.0
Ti Ti5 1 0.00021842 0.00043684 0.99945695 1.0
Ti Ti6 1 0.33303379 0.66606858 0.56973253 1.0
Pt Pt7 1 0.33219649 0.16539513 0.57143970 1.0
Pt Pt8 1 0.16611893 0.33223785 0.85675889 1.0
Pt Pt9 1 0.16672852 0.33345604 0.42906164 1.0
Pt Pt10 1 0.16596341 0.83338984 0.42919868 1.0
Pt Pt11 1 0.50005250 0.00010300 0.71325698 1.0
Pt Pt12 1 0.66742643 0.83338984 0.42919868 1.0
Pt Pt13 1 0.16674085 0.83236408 0.85664256 1.0
Pt Pt14 1 0.66562223 0.83236408 0.85664256 1.0
Pt Pt15 1 0.83341630 0.16727777 0.14288107 1.0
Pt Pt16 1 0.83319864 0.16539513 0.57143970 1.0
Pt Pt17 1 0.50163738 0.50010746 0.71298141 1.0
Pt Pt18 1 0.33386146 0.16727777 0.14288107 1.0
Pt Pt19 1 0.83333697 0.66667494 0.14323726 1.0
Pt Pt20 1 0.49943335 0.50037815 0.28666500 1.0
Pt Pt21 1 0.49991677 0.99983453 0.28624170 1.0
Pt Pt22 1 0.50014842 0.00029784 0.99974686 1.0
Pt Pt23 1 0.00094380 0.50037815 0.28666500 1.0
Pt Pt24 1 0.99847107 0.50010746 0.71298141 1.0
Pt Pt25 1 0.50014629 0.50039254 0.99985520 1.0
Pt Pt26 1 0.00024625 0.50039254 0.99985520 1.0
Rh Rh27 1 0.83209097 0.66418293 0.57058126 1.0
