YTh(Ga2Rh3)2
高熵材料 HEAMP-ID: mp-3251711 · Space group: Imm2 (#44)
Basic Information
Formula
YTh(Ga2Rh3)2
MP-ID
mp-3251711
Elements
4
Sites
12
Density
9.9111
g/cm³
Volume
203.94
ų
Cell a
6.7296
Å
Cell b
6.7296
Å
Cell c
6.7296
Å
α Angle
130.61
°
β Angle
112.01
°
γ Angle
88.53
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 14.94 | 5.9316 | 20.3 | (0,1,-1) |
| 18.26 | 4.8572 | 5.8 | (1,0,-1) |
| 18.41 | 4.8191 | 1.1 | (1,1,-1) |
| 19.71 | 4.5047 | 14.5 | (0,0,1) |
| 27.10 | 3.2909 | 15.0 | (1,1,-2) |
| 30.04 | 2.9746 | 64.4 | (2,-1,0) |
| 30.13 | 2.9658 | 28.9 | (0,2,-2) |
| 30.25 | 2.9547 | 4.4 | (1,2,-2) |
| 31.83 | 2.8118 | 8.7 | (1,-1,-1) |
| 32.09 | 2.7896 | 25.4 | (2,1,-2) |
| 35.33 | 2.5408 | 30.4 | (1,0,-2) |
| 37.02 | 2.4286 | 75.2 | (2,0,-2) |
| 37.32 | 2.4096 | 43.8 | (2,2,-2) |
| 39.33 | 2.2909 | 6.7 | (1,-1,2) |
| 40.03 | 2.2524 | 47.4 | (0,0,2) |
| 40.24 | 2.2409 | 33.3 | (1,2,-3) |
| 40.24 | 2.2409 | 100.0 | (3,0,-1) |
| 42.55 | 2.1247 | 10.6 | (2,2,-3) |
| 43.75 | 2.0690 | 30.1 | (0,2,-3) |
| 44.40 | 2.0405 | 10.3 | (1,1,-3) |
| 44.40 | 2.0405 | 31.0 | (3,-1,-1) |
| 44.48 | 2.0369 | 1.9 | (3,0,-2) |
| 44.66 | 2.0292 | 7.2 | (1,3,-3) |
| 44.66 | 2.0292 | 7.2 | (3,1,-1) |
Energy Properties
Formation Energy/atom
-0.87730
eV/atom
Energy/atom
-24.57542
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.5754
eV/atom
Volume/atom
17.00
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Rh · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1269
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3693
J/mol·K
Ω Parameter
0.9310
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.972%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3750
smaller = more stable mixing
VEC
5.917
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.555
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8129
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251711
Reference Citation
The crystal structure and related material properties of YTh(Ga2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-3251711, 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_YTh(Ga2Rh3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72964383
_cell_length_b 6.72964354
_cell_length_c 6.72964460
_cell_angle_alpha 130.60599180
_cell_angle_beta 112.00879015
_cell_angle_gamma 88.53293130
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTh(Ga2Rh3)2
_chemical_formula_sum 'Y1 Th1 Ga4 Rh6'
_cell_volume 203.94441076
_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
Y Y0 1 0.75000000 0.44301473 0.69301473 1.0
Th Th1 1 0.25000000 0.56118545 0.31118545 1.0
Ga Ga2 1 0.07405131 0.87504321 0.80099191 1.0
Ga Ga3 1 0.91011281 0.11190998 0.20179717 1.0
Ga Ga4 1 0.58988719 0.79168337 0.20179717 1.0
Ga Ga5 1 0.42594869 0.22694160 0.80099191 1.0
Rh Rh6 1 0.71769726 0.99067281 0.71689284 1.0
Rh Rh7 1 0.22621903 0.49919458 0.71689284 1.0
Rh Rh8 1 0.27378097 0.99067281 0.27297655 1.0
Rh Rh9 1 0.78230274 0.49919458 0.27297655 1.0
Rh Rh10 1 0.00879996 0.00524194 0.51404189 1.0
Rh Rh11 1 0.49120004 0.00524194 0.99644298 1.0
