Y14(InRh)3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-646110 · Space group: P4_2/nmc (#137)
Basic Information
Formula
Y14(InRh)3
MP-ID
mp-646110
Elements
3
Sites
80
Density
5.6595
g/cm³
Volume
2,227.37
ų
Cell a
9.7101
Å
Cell b
9.7101
Å
Cell c
23.6235
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/nmc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 7.48 | 11.8117 | 7.1 | (0,0,2) |
| 9.85 | 8.9810 | 38.0 | (1,0,1) |
| 11.80 | 7.5009 | 1.3 | (1,0,2) |
| 12.89 | 6.8661 | 1.9 | (1,1,0) |
| 14.92 | 5.9361 | 3.8 | (1,1,2) |
| 15.00 | 5.9059 | 2.1 | (0,0,4) |
| 17.58 | 5.0459 | 2.4 | (1,0,4) |
| 18.27 | 4.8551 | 11.0 | (2,0,0) |
| 18.66 | 4.7557 | 11.6 | (2,0,1) |
| 19.77 | 4.4905 | 7.9 | (2,0,2) |
| 21.50 | 4.1327 | 17.4 | (2,0,3) |
| 23.39 | 3.8026 | 6.9 | (2,1,3) |
| 24.40 | 3.6487 | 2.3 | (1,0,6) |
| 25.46 | 3.4986 | 4.2 | (2,1,4) |
| 26.32 | 3.3860 | 1.7 | (2,0,5) |
| 27.82 | 3.2068 | 1.7 | (3,0,1) |
| 27.99 | 3.1877 | 6.8 | (1,0,7) |
| 28.60 | 3.1216 | 19.7 | (3,0,2) |
| 29.20 | 3.0581 | 22.7 | (2,0,6) |
| 29.33 | 3.0450 | 7.2 | (3,1,1) |
| 29.85 | 2.9937 | 2.8 | (3,0,3) |
| 30.07 | 2.9718 | 13.6 | (3,1,2) |
| 30.11 | 2.9680 | 19.9 | (2,2,4) |
| 30.27 | 2.9529 | 1.1 | (0,0,8) |
Energy Properties
Formation Energy/atom
-0.47327
eV/atom
Energy/atom
-6.54816
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.5482
eV/atom
Volume/atom
27.84
ų
c/a Ratio
2.4329
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3212
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.700
Element Family
4d-TM
Solute Fraction
0.300
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8188
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8076
J/mol·K
Ω Parameter
0.4010
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.501%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3956
smaller = more stable mixing
VEC
3.900
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.172
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7453
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.654
Family
Y-rich Multi-Component
Matrix Element
Y · 0.700
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-646110
Reference Citation
The crystal structure and related material properties of Y14(InRh)3 were obtained from the Materials Project database (MP-ID: mp-646110, 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_Y14(InRh)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71012300
_cell_length_b 9.71012300
_cell_length_c 23.62347100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y14(InRh)3
_chemical_formula_sum 'Y56 In12 Rh12'
_cell_volume 2227.37413091
_cell_formula_units_Z 4
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 0.79853200 0.00000000 0.55647300 1.0
Y Y1 1 0.20146800 0.00000000 0.55647300 1.0
Y Y2 1 0.68795300 0.81511000 0.85456400 1.0
Y Y3 1 0.50000000 0.19162700 0.21628800 1.0
Y Y4 1 0.29853200 0.50000000 0.94352700 1.0
Y Y5 1 0.00000000 0.79853200 0.44352700 1.0
Y Y6 1 0.00000000 0.50000000 0.53451300 1.0
Y Y7 1 0.50000000 0.50000000 0.39606700 1.0
Y Y8 1 0.31060200 0.50000000 0.26646700 1.0
Y Y9 1 0.31204700 0.18489000 0.85456400 1.0
Y Y10 1 0.50000000 0.50000000 0.60393300 1.0
Y Y11 1 0.31150200 0.31150200 0.50000000 1.0
Y Y12 1 0.50000000 0.00000000 0.96548700 1.0
Y Y13 1 0.00000000 0.00000000 0.89606700 1.0
Y Y14 1 0.81511000 0.31204700 0.14543600 1.0
Y Y15 1 0.00000000 0.69162700 0.28371200 1.0
Y Y16 1 0.18849800 0.18849800 0.00000000 1.0
Y Y17 1 0.69162700 0.00000000 0.71628800 1.0
Y Y18 1 0.50000000 0.70146800 0.05647300 1.0
Y Y19 1 0.00000000 0.81060200 0.76646700 1.0
Y Y20 1 0.18849800 0.81150200 0.00000000 1.0
Y Y21 1 0.18795300 0.31511000 0.64543600 1.0
Y Y22 1 0.31511000 0.18795300 0.35456400 1.0
Y Y23 1 0.00000000 0.50000000 0.03451300 1.0
Y Y24 1 0.70146800 0.50000000 0.94352700 1.0
Y Y25 1 0.31150200 0.68849800 0.50000000 1.0
Y Y26 1 0.00000000 0.20146800 0.44352700 1.0
Y Y27 1 0.68795300 0.18489000 0.85456400 1.0
Y Y28 1 0.81204700 0.31511000 0.64543600 1.0
Y Y29 1 0.18489000 0.31204700 0.14543600 1.0
Y Y30 1 0.81204700 0.68489000 0.64543600 1.0
Y Y31 1 0.50000000 0.68939800 0.73353300 1.0
Y Y32 1 0.50000000 0.29853200 0.05647300 1.0
Y Y33 1 0.18795300 0.68489000 0.64543600 1.0
Y Y34 1 0.68939800 0.50000000 0.26646700 1.0
Y Y35 1 0.68489000 0.18795300 0.35456400 1.0
Y Y36 1 0.81511000 0.68795300 0.14543600 1.0
Y Y37 1 0.80837300 0.50000000 0.78371200 1.0
Y Y38 1 0.68849800 0.68849800 0.50000000 1.0
Y Y39 1 0.81060200 0.00000000 0.23353300 1.0
Y Y40 1 0.19162700 0.50000000 0.78371200 1.0
Y Y41 1 0.81150200 0.18849800 0.00000000 1.0
Y Y42 1 0.00000000 0.18939800 0.76646700 1.0
Y Y43 1 0.31511000 0.81204700 0.35456400 1.0
Y Y44 1 0.18489000 0.68795300 0.14543600 1.0
Y Y45 1 0.50000000 0.80837300 0.21628800 1.0
Y Y46 1 0.81150200 0.81150200 0.00000000 1.0
Y Y47 1 0.00000000 0.30837300 0.28371200 1.0
Y Y48 1 0.18939800 0.00000000 0.23353300 1.0
Y Y49 1 0.50000000 0.00000000 0.46548700 1.0
Y Y50 1 0.68489000 0.81204700 0.35456400 1.0
Y Y51 1 0.50000000 0.31060200 0.73353300 1.0
Y Y52 1 0.31204700 0.81511000 0.85456400 1.0
Y Y53 1 0.00000000 0.00000000 0.10393300 1.0
Y Y54 1 0.68849800 0.31150200 0.50000000 1.0
Y Y55 1 0.30837300 0.00000000 0.71628800 1.0
In In56 1 0.66066900 0.00000000 0.10478100 1.0
In In57 1 0.00000000 0.00000000 0.65907100 1.0
In In58 1 0.83933100 0.50000000 0.39521900 1.0
In In59 1 0.16066900 0.50000000 0.39521900 1.0
In In60 1 0.00000000 0.66066900 0.89521900 1.0
In In61 1 0.33933100 0.00000000 0.10478100 1.0
In In62 1 0.50000000 0.50000000 0.84092900 1.0
In In63 1 0.50000000 0.50000000 0.15907100 1.0
In In64 1 0.50000000 0.16066900 0.60478100 1.0
In In65 1 0.00000000 0.00000000 0.34092900 1.0
In In66 1 0.50000000 0.83933100 0.60478100 1.0
In In67 1 0.00000000 0.33933100 0.89521900 1.0
Rh Rh68 1 0.00000000 0.50000000 0.19895700 1.0
Rh Rh69 1 0.50000000 0.00000000 0.80104300 1.0
Rh Rh70 1 0.00000000 0.78124500 0.56093900 1.0
Rh Rh71 1 0.21875500 0.00000000 0.43906100 1.0
Rh Rh72 1 0.71875500 0.50000000 0.06093900 1.0
Rh Rh73 1 0.28124500 0.50000000 0.06093900 1.0
Rh Rh74 1 0.00000000 0.21875500 0.56093900 1.0
Rh Rh75 1 0.50000000 0.71875500 0.93906100 1.0
Rh Rh76 1 0.00000000 0.50000000 0.69895700 1.0
Rh Rh77 1 0.50000000 0.28124500 0.93906100 1.0
Rh Rh78 1 0.50000000 0.00000000 0.30104300 1.0
Rh Rh79 1 0.78124500 0.00000000 0.43906100 1.0
