Tm3Al12NiOs3
高熵材料 HEAMP-ID: mp-3293325 · Space group: Cmcm (#63)
Basic Information
Formula
Tm3Al12NiOs3
MP-ID
mp-3293325
Elements
4
Sites
38
Density
7.8449
g/cm³
Volume
618.07
ų
Cell a
8.7741
Å
Cell b
8.6840
Å
Cell c
9.3994
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.34
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 11.69 | 7.5721 | 11.5 | (1,0,0) |
| 11.81 | 7.4944 | 9.4 | (0,1,0) |
| 15.02 | 5.8967 | 21.6 | (1,0,1) |
| 15.12 | 5.8598 | 13.0 | (0,1,1) |
| 18.88 | 4.6997 | 4.0 | (0,0,2) |
| 20.24 | 4.3870 | 6.5 | (2,-1,0) |
| 22.26 | 3.9931 | 5.9 | (1,0,2) |
| 22.33 | 3.9816 | 1.9 | (0,1,2) |
| 23.50 | 3.7861 | 24.2 | (2,0,0) |
| 23.74 | 3.7472 | 11.1 | (0,2,0) |
| 25.36 | 3.5119 | 34.6 | (2,0,1) |
| 25.59 | 3.4808 | 13.5 | (0,2,1) |
| 27.98 | 3.1891 | 12.9 | (1,1,2) |
| 30.32 | 2.9484 | 100.0 | (2,0,2) |
| 30.51 | 2.9299 | 50.8 | (0,2,2) |
| 30.89 | 2.8951 | 7.0 | (1,0,3) |
| 30.93 | 2.8907 | 4.0 | (0,1,3) |
| 31.16 | 2.8706 | 11.1 | (3,-1,0) |
| 31.40 | 2.8493 | 2.8 | (2,1,0) |
| 31.54 | 2.8368 | 12.0 | (1,2,0) |
| 35.95 | 2.4981 | 3.3 | (0,3,0) |
| 36.68 | 2.4497 | 2.0 | (3,-1,2) |
| 36.87 | 2.4377 | 15.1 | (3,0,1) |
| 36.89 | 2.4365 | 23.6 | (2,1,2) |
Energy Properties
Formation Energy/atom
-0.67640
eV/atom
Energy/atom
-19.47038
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.4704
eV/atom
Volume/atom
16.26
ų
c/a Ratio
1.0713
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1213
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000200
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.632
Element Family
PostTransition-Noble
Solute Fraction
0.368
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0281
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5476
J/mol·K
Ω Parameter
2.1777
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.279%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2783
smaller = more stable mixing
VEC
5.737
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.847
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7416
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293325
Reference Citation
The crystal structure and related material properties of Tm3Al12NiOs3 were obtained from the Materials Project database (MP-ID: mp-3293325, 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_Tm3Al12NiOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77405994
_cell_length_b 8.68398292
_cell_length_c 9.39940443
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.34372601
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm3Al12NiOs3
_chemical_formula_sum 'Tm6 Al24 Ni2 Os6'
_cell_volume 618.06742418
_cell_formula_units_Z 2
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 0.19664170 0.39328440 0.25000000 1.0
Tm Tm1 1 0.80335830 0.60671560 0.75000000 1.0
Tm Tm2 1 0.61445540 0.79844849 0.25000000 1.0
Tm Tm3 1 0.38554460 0.20155151 0.75000000 1.0
Tm Tm4 1 0.18399209 0.79844849 0.25000000 1.0
Tm Tm5 1 0.81600791 0.20155151 0.75000000 1.0
Al Al6 1 0.33572259 0.67144717 0.01876826 1.0
Al Al7 1 0.66427741 0.32855283 0.98123174 1.0
Al Al8 1 0.66427741 0.32855283 0.51876826 1.0
Al Al9 1 0.33572259 0.67144717 0.48123174 1.0
Al Al10 1 0.16488418 0.32976836 0.57615240 1.0
Al Al11 1 0.83511582 0.67023164 0.42384760 1.0
Al Al12 1 0.67341021 0.83825021 0.57696896 1.0
Al Al13 1 0.83511582 0.67023164 0.07615240 1.0
Al Al14 1 0.32658979 0.16174979 0.42303104 1.0
Al Al15 1 0.16488418 0.32976836 0.92384760 1.0
Al Al16 1 0.16484000 0.83825021 0.57696896 1.0
Al Al17 1 0.32658979 0.16174979 0.07696896 1.0
Al Al18 1 0.83516000 0.16174979 0.42303104 1.0
Al Al19 1 0.67341021 0.83825021 0.92303104 1.0
Al Al20 1 0.83516000 0.16174979 0.07696896 1.0
Al Al21 1 0.16484000 0.83825021 0.92303104 1.0
Al Al22 1 0.55558662 0.11117224 0.25000000 1.0
Al Al23 1 0.44441338 0.88882776 0.75000000 1.0
Al Al24 1 0.87343286 0.43449568 0.25000000 1.0
Al Al25 1 0.12656714 0.56550432 0.75000000 1.0
Al Al26 1 0.56106282 0.43449568 0.25000000 1.0
Al Al27 1 0.43893718 0.56550432 0.75000000 1.0
Al Al28 1 0.99897425 0.99794751 0.25000000 1.0
Al Al29 1 0.00102575 0.00205249 0.75000000 1.0
Ni Ni30 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni31 1 0.50000000 0.00000000 0.50000000 1.0
Os Os32 1 0.00000000 0.50000000 0.00000000 1.0
Os Os33 1 0.50000000 0.50000000 0.00000000 1.0
Os Os34 1 0.00000000 0.50000000 0.50000000 1.0
Os Os35 1 0.50000000 0.50000000 0.50000000 1.0
Os Os36 1 0.00000000 0.00000000 0.00000000 1.0
Os Os37 1 0.00000000 0.00000000 0.50000000 1.0
