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Th2Mg2SiPt4

Alexandria ALEX

Alex-ID: agm004567005 · Space group: I4/mmm (#139)

Basic Information

Formula
Th2Mg2SiPt4
Alex-ID
agm004567005
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
183.77
ų
Cell a
6.2413
Å
Cell b
6.2413
Å
Cell c
6.2413
Å
α angle
100.48
°
β angle
114.15
°
γ angle
114.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mg2SiPt4
Th
2.00 · 22.2%
Mg
2.00 · 22.2%
Si
1.00 · 11.1%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2520
eV/atom
Formation energy
-0.8030
eV/atom
Corrected total energy
-55.0359
eV
Raw total energy
-55.0358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
4.7714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

ThSiPt ThMgPt2 MgPt

Computed at

2022-06-21 07:13:17.810051

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: agm004567005).

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 agm004567005
data_agm004567005
_cell_length_a     6.24127
_cell_length_b     6.24127
_cell_length_c     6.24127
_cell_angle_alpha  100.47825
_cell_angle_beta   114.14635
_cell_angle_gamma  114.14635
_cell_volume       183.77363
_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
  Th1 Th 0.50000 0.75000 0.25000 1.00000
  Th2 Th 0.50000 0.25000 0.75000 1.00000
  Mg1 Mg 1.00000 0.67247 0.67247 1.00000
  Mg2 Mg 0.00000 0.32753 0.32753 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.74927 0.25073 1.00000
  Pt2 Pt 0.49854 0.74927 0.74927 1.00000
  Pt3 Pt 0.00000 0.25073 0.74927 1.00000
  Pt4 Pt 0.50146 0.25073 0.25073 1.00000
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