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Tm8AlPt2

Alexandria ALEX

Alex-ID: agm006013136 · Space group: C2/m (#12)

Basic Information

Formula
Tm8AlPt2
Alex-ID
agm006013136
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.31
ų
Cell a
5.3379
Å
Cell b
7.8969
Å
Cell c
7.8969
Å
α angle
113.79
°
β angle
98.47
°
γ angle
98.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8AlPt2
Tm
8.00 · 72.7%
Al
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.4909
eV/atom
Corrected total energy
-57.0930
eV
Raw total energy
-57.0930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
13.4907
Total magnetisation
0.4441
μB

Additional Information

Prototype ID

AB2C8_133_spg12

Decomposition

Tm4AlPt Tm2Pt Tm

Computed at

2023-09-24 15:57:14

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: agm006013136).

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 agm006013136
data_agm006013136
_cell_length_a     5.33794
_cell_length_b     7.89693
_cell_length_c     7.89693
_cell_angle_alpha  113.79481
_cell_angle_beta   98.46751
_cell_angle_gamma  98.46752
_cell_volume       293.30664
_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 0.58037 0.33046 0.08043 1.00000
  Tm2 Tm 0.58037 0.08043 0.33046 1.00000
  Tm3 Tm 0.19262 0.38733 0.38733 1.00000
  Tm4 Tm 0.99997 0.24231 0.76328 1.00000
  Tm5 Tm 0.99997 0.76328 0.24231 1.00000
  Tm6 Tm 0.80746 0.61930 0.61930 1.00000
  Tm7 Tm 0.41915 0.92566 0.67560 1.00000
  Tm8 Tm 0.41915 0.67560 0.92566 1.00000
  Al1 Al 0.00037 0.00325 0.00325 1.00000
  Pt1 Pt 0.50012 0.69565 0.31068 1.00000
  Pt2 Pt 0.50012 0.31068 0.69565 1.00000
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