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TmMgPt6

Alexandria ALEX

Alex-ID: agm069688977 · Space group: P4/mmm (#123)

Basic Information

Formula
TmMgPt6
Alex-ID
agm069688977
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
130.82
ų
Cell a
5.7092
Å
Cell b
5.7092
Å
Cell c
4.0133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMgPt6
Tm
1.00 · 12.5%
Mg
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.8026
eV/atom
Corrected total energy
-49.0151
eV
Raw total energy
-49.0151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

MgPt3 TmPt3

Computed at

2025-07-01 05:17:20

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: agm069688977).

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 agm069688977
data_agm069688977
_cell_length_a     5.70923
_cell_length_b     5.70923
_cell_length_c     4.01331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.81516
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.75535 0.24465 0.00000 1.00000
  Pt2 Pt 0.24465 0.75535 0.00000 1.00000
  Pt3 Pt 0.75535 0.75535 0.00000 1.00000
  Pt4 Pt 0.24465 0.24465 0.00000 1.00000
  Pt5 Pt 0.00000 0.50000 0.50000 1.00000
  Pt6 Pt 0.50000 0.00000 0.50000 1.00000
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