Basic Information
Formula
Tm2HfGa5
MP-ID
mp-3295225
Elements
3
Sites
32
Density
9.4811
g/cm³
Volume
605.97
ų
Cell a
5.8706
Å
Cell b
9.2726
Å
Cell c
11.1320
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 17.88 | 4.9601 | 4.8 | (1,1,0) |
| 18.59 | 4.7722 | 3.5 | (0,1,2) |
| 19.14 | 4.6363 | 2.5 | (0,2,0) |
| 19.59 | 4.5307 | 1.7 | (1,1,1) |
| 24.03 | 3.7031 | 3.4 | (1,1,2) |
| 25.00 | 3.5623 | 6.4 | (0,2,2) |
| 25.76 | 3.4584 | 33.3 | (1,2,1) |
| 28.46 | 3.1366 | 14.6 | (1,0,3) |
| 29.33 | 3.0455 | 66.3 | (1,2,2) |
| 30.08 | 2.9712 | 7.5 | (1,1,3) |
| 31.52 | 2.8383 | 44.2 | (2,0,1) |
| 32.16 | 2.7830 | 15.7 | (0,0,4) |
| 32.74 | 2.7350 | 8.4 | (1,3,0) |
| 33.00 | 2.7140 | 36.3 | (2,1,1) |
| 33.15 | 2.7022 | 30.4 | (0,3,2) |
| 33.62 | 2.6655 | 20.2 | (0,1,4) |
| 33.75 | 2.6560 | 2.4 | (1,3,1) |
| 34.52 | 2.5979 | 79.3 | (1,2,3) |
| 35.70 | 2.5147 | 49.8 | (1,0,4) |
| 35.92 | 2.5002 | 1.2 | (2,1,2) |
| 36.22 | 2.4800 | 2.6 | (2,2,0) |
| 36.61 | 2.4546 | 7.8 | (1,3,2) |
| 37.04 | 2.4271 | 9.7 | (1,1,4) |
| 37.14 | 2.4207 | 100.0 | (2,2,1) |
Energy Properties
Formation Energy/atom
-0.67345
eV/atom
Energy/atom
-22.24938
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.2494
eV/atom
Volume/atom
18.94
ų
c/a Ratio
1.8962
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295225
Reference Citation
The crystal structure and related material properties of Tm2HfGa5 were obtained from the Materials Project database (MP-ID: mp-3295225, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Tm2HfGa5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87060034
_cell_length_b 9.27256368
_cell_length_c 11.13195574
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2HfGa5
_chemical_formula_sum 'Tm8 Hf4 Ga20'
_cell_volume 605.97374904
_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
Tm Tm0 1 0.88634294 0.50699747 0.35249406 1.0
Tm Tm1 1 0.61365706 0.99300253 0.85249406 1.0
Tm Tm2 1 0.11365706 0.00699747 0.64750594 1.0
Tm Tm3 1 0.38634294 0.49300253 0.14750594 1.0
Tm Tm4 1 0.11365706 0.49300253 0.64750594 1.0
Tm Tm5 1 0.38634294 0.00699747 0.14750594 1.0
Tm Tm6 1 0.88634294 0.99300253 0.35249406 1.0
Tm Tm7 1 0.61365706 0.50699747 0.85249406 1.0
Hf Hf8 1 0.85769097 0.75000000 0.07542188 1.0
Hf Hf9 1 0.64230903 0.75000000 0.57542188 1.0
Hf Hf10 1 0.14230903 0.25000000 0.92457812 1.0
Hf Hf11 1 0.35769097 0.25000000 0.42457812 1.0
Ga Ga12 1 0.87510680 0.05317967 0.08914365 1.0
Ga Ga13 1 0.62489320 0.44682033 0.58914365 1.0
Ga Ga14 1 0.12489320 0.55317967 0.91085635 1.0
Ga Ga15 1 0.37510680 0.94682033 0.41085635 1.0
Ga Ga16 1 0.12489320 0.94682033 0.91085635 1.0
Ga Ga17 1 0.37510680 0.55317967 0.41085635 1.0
Ga Ga18 1 0.87510680 0.44682033 0.08914365 1.0
Ga Ga19 1 0.62489320 0.05317967 0.58914365 1.0
Ga Ga20 1 0.16241495 0.75000000 0.25459243 1.0
Ga Ga21 1 0.33758505 0.75000000 0.75459243 1.0
Ga Ga22 1 0.83758505 0.25000000 0.74540757 1.0
Ga Ga23 1 0.66241495 0.25000000 0.24540757 1.0
Ga Ga24 1 0.39219789 0.75000000 0.00100360 1.0
Ga Ga25 1 0.10780211 0.75000000 0.50100360 1.0
Ga Ga26 1 0.60780211 0.25000000 0.99899640 1.0
Ga Ga27 1 0.89219789 0.25000000 0.49899640 1.0
Ga Ga28 1 0.60466812 0.75000000 0.29330385 1.0
Ga Ga29 1 0.89533188 0.75000000 0.79330385 1.0
Ga Ga30 1 0.39533188 0.25000000 0.70669615 1.0
Ga Ga31 1 0.10466812 0.25000000 0.20669615 1.0
