Y5TmAl16Os7
High-Entropy Materials HEAMP-ID: mp-3296335 · Space group: I4mm (#107)
Basic Information
Formula
Y5TmAl16Os7
MP-ID
mp-3296335
Elements
4
Sites
29
Density
7.9265
g/cm³
Volume
497.91
ų
Cell a
8.8877
Å
Cell b
8.9010
Å
Cell c
8.9010
Å
α Angle
59.90
°
β Angle
60.05
°
γ Angle
60.05
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 12.18 | 7.2640 | 9.1 | (1,0,0) |
| 14.05 | 6.3034 | 2.9 | (0,1,1) |
| 19.95 | 4.4505 | 22.3 | (1,2,1) |
| 19.98 | 4.4439 | 1.8 | (0,1,-1) |
| 19.98 | 4.4439 | 1.8 | (2,1,1) |
| 23.42 | 3.7990 | 6.4 | (1,2,2) |
| 23.42 | 3.7990 | 2.1 | (1,-1,-1) |
| 23.47 | 3.7908 | 10.3 | (2,1,0) |
| 24.51 | 3.6320 | 15.7 | (0,2,0) |
| 24.51 | 3.6320 | 47.0 | (2,2,2) |
| 28.32 | 3.1517 | 48.8 | (0,2,2) |
| 28.40 | 3.1423 | 100.0 | (2,2,0) |
| 30.97 | 2.8876 | 16.4 | (1,3,1) |
| 30.97 | 2.8876 | 5.5 | (2,0,-1) |
| 31.01 | 2.8840 | 5.9 | (0,2,-1) |
| 31.01 | 2.8840 | 2.0 | (3,1,1) |
| 34.90 | 2.5708 | 7.5 | (2,3,3) |
| 34.95 | 2.5669 | 22.2 | (3,0,1) |
| 34.95 | 2.5669 | 3.2 | (3,1,0) |
| 37.06 | 2.4256 | 3.0 | (1,3,3) |
| 37.13 | 2.4213 | 6.1 | (0,3,0) |
| 37.13 | 2.4213 | 18.2 | (3,3,3) |
| 37.16 | 2.4192 | 1.1 | (2,3,0) |
| 37.16 | 2.4192 | 3.2 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-0.67093
eV/atom
Energy/atom
-21.88814
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.8881
eV/atom
Volume/atom
17.17
ų
c/a Ratio
1.0015
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0180
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.552
Element Family
PostTransition-Noble
Solute Fraction
0.448
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0904
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0656
J/mol·K
Ω Parameter
0.6173
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.770%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3328
smaller = more stable mixing
VEC
4.552
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.757
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7866
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296335
Reference Citation
The crystal structure and related material properties of Y5TmAl16Os7 were obtained from the Materials Project database (MP-ID: mp-3296335, 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_Y5TmAl16Os7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88771691
_cell_length_b 8.90104345
_cell_length_c 8.90104323
_cell_angle_alpha 59.90098422
_cell_angle_beta 60.04950194
_cell_angle_gamma 60.04950550
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5TmAl16Os7
_chemical_formula_sum 'Y5 Tm1 Al16 Os7'
_cell_volume 497.91484598
_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 0.71047724 0.71058173 0.28952276 1.0
Y Y1 1 0.28941827 0.71058173 0.28952276 1.0
Y Y2 1 0.71168677 0.28831323 0.28831323 1.0
Y Y3 1 0.28941827 0.28952276 0.71058173 1.0
Y Y4 1 0.71047724 0.28952276 0.71058173 1.0
Tm Tm5 1 0.28763665 0.71236335 0.71236335 1.0
Al Al6 1 0.87926184 0.87843768 0.36303664 1.0
Al Al7 1 0.87926184 0.36303664 0.87843768 1.0
Al Al8 1 0.36192394 0.87894909 0.87894909 1.0
Al Al9 1 0.88017488 0.87894909 0.87894909 1.0
Al Al10 1 0.12105091 0.11982512 0.63807606 1.0
Al Al11 1 0.12105091 0.63807606 0.11982512 1.0
Al Al12 1 0.63696336 0.12073816 0.12073816 1.0
Al Al13 1 0.12156232 0.12073816 0.12073816 1.0
Al Al14 1 0.66960487 0.66979079 0.99100047 1.0
Al Al15 1 0.66960487 0.99100047 0.66979079 1.0
Al Al16 1 0.99233743 0.66951989 0.66951989 1.0
Al Al17 1 0.66862479 0.66951989 0.66951989 1.0
Al Al18 1 0.33048011 0.33137521 0.00766257 1.0
Al Al19 1 0.33048011 0.00766257 0.33137521 1.0
Al Al20 1 0.00899953 0.33039513 0.33039513 1.0
Al Al21 1 0.33020921 0.33039513 0.33039513 1.0
Os Os22 1 0.99958183 0.00041817 0.00041817 1.0
Os Os23 1 0.00077522 0.99922478 0.50076994 1.0
Os Os24 1 0.49923006 0.99922478 0.50076994 1.0
Os Os25 1 0.99985011 0.50014989 0.50014989 1.0
Os Os26 1 0.49923006 0.50076994 0.99922478 1.0
Os Os27 1 0.00077522 0.50076994 0.99922478 1.0
Os Os28 1 0.49985011 0.00014989 0.00014989 1.0
