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Tm3(HfPt)4

Alexandria ALEX

Alex-ID: agm009608041 · Space group: Immm (#71)

Basic Information

Formula
Tm3(HfPt)4
Alex-ID
agm009608041
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
240.77
ų
Cell a
8.5036
Å
Cell b
8.5036
Å
Cell c
8.5036
Å
α angle
150.29
°
β angle
127.15
°
γ angle
61.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(HfPt)4
Tm
3.00 · 27.3%
Hf
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.8607
eV/atom
Corrected total energy
-87.0481
eV
Raw total energy
-87.0481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Tm5Pt3 TmHf3Pt2 TmPt

Computed at

2024-04-06 15:01:35

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009608041).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009608041
data_agm009608041
_cell_length_a     8.50358
_cell_length_b     8.50358
_cell_length_c     8.50358
_cell_angle_alpha  150.29227
_cell_angle_beta   127.14957
_cell_angle_gamma  61.80574
_cell_volume       240.76965
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.89064 0.39064 0.50000 1.00000
  Tm2 Tm 0.10936 0.60936 0.50000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.46898 0.17103 0.29795 1.00000
  Hf2 Hf 0.12692 0.82897 0.29795 1.00000
  Hf3 Hf 0.53102 0.82897 0.70205 1.00000
  Hf4 Hf 0.87308 0.17103 0.70205 1.00000
  Pt1 Pt 0.28050 0.28050 0.00000 1.00000
  Pt2 Pt 0.71950 0.71950 0.00000 1.00000
  Pt3 Pt 0.81194 0.00000 0.81194 1.00000
  Pt4 Pt 0.18806 0.00000 0.18806 1.00000
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