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ThMg3Pt2

Alexandria ALEX

Alex-ID: agm005806955 · Space group: C2/m (#12)

Basic Information

Formula
ThMg3Pt2
Alex-ID
agm005806955
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.82
ų
Cell a
3.9898
Å
Cell b
8.9155
Å
Cell c
9.1603
Å
α angle
123.17
°
β angle
90.00
°
γ angle
102.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMg3Pt2
Th
2.00 · 16.7%
Mg
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.7338
eV/atom
Corrected total energy
-57.5699
eV
Raw total energy
-57.5699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0449
eV
DOS at Fermi level
7.7683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_927_spg12

Decomposition

Th2Mg12Pt7 Th2MgPt2 Mg3Pt

Computed at

2023-08-22 15:24:18.954020

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: agm005806955).

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 agm005806955
data_agm005806955
_cell_length_a     3.98982
_cell_length_b     8.91554
_cell_length_c     9.16032
_cell_angle_alpha  123.17128
_cell_angle_beta   90.00000
_cell_angle_gamma  102.92976
_cell_volume       262.81976
_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 0.86628 0.73256 0.90397 1.00000
  Th2 Th 0.13372 0.26744 0.09603 1.00000
  Mg1 Mg 0.32264 0.64528 0.54668 1.00000
  Mg2 Mg 0.96672 0.93343 0.61957 1.00000
  Mg3 Mg 0.63379 0.26759 0.76472 1.00000
  Mg4 Mg 0.36621 0.73241 0.23528 1.00000
  Mg5 Mg 0.03328 0.06657 0.38043 1.00000
  Mg6 Mg 0.67736 0.35472 0.45332 1.00000
  Pt1 Pt 0.50310 0.00619 0.84684 1.00000
  Pt2 Pt 0.49690 0.99381 0.15316 1.00000
  Pt3 Pt 0.78282 0.56565 0.30805 1.00000
  Pt4 Pt 0.21718 0.43435 0.69195 1.00000
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