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Th3Mg7Pt4

Alexandria ALEX

Alex-ID: agm005695586 · Space group: C2/m (#12)

Basic Information

Formula
Th3Mg7Pt4
Alex-ID
agm005695586
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.89
ų
Cell a
4.0418
Å
Cell b
8.6641
Å
Cell c
9.6057
Å
α angle
74.24
°
β angle
77.86
°
γ angle
76.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Mg7Pt4
Th
3.00 · 21.4%
Mg
7.00 · 50.0%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.6822
eV/atom
Corrected total energy
-67.3321
eV
Raw total energy
-67.3320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
7.8015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

ThMgPt Mg3Pt Mg

Computed at

2023-06-29 17:00:22.785937

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: agm005695586).

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 agm005695586
data_agm005695586
_cell_length_a     4.04181
_cell_length_b     8.66406
_cell_length_c     9.60573
_cell_angle_alpha  74.23899
_cell_angle_beta   77.85509
_cell_angle_gamma  76.51144
_cell_volume       310.89228
_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 0.29660 0.18815 0.21865 1.00000
  Th2 Th 0.70340 0.81185 0.78135 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32395 0.85044 0.50167 1.00000
  Mg2 Mg 0.48669 0.22779 0.79883 1.00000
  Mg3 Mg 0.83262 0.40400 0.93076 1.00000
  Mg4 Mg 0.67605 0.14956 0.49833 1.00000
  Mg5 Mg 0.16738 0.59600 0.06924 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.51331 0.77221 0.20117 1.00000
  Pt1 Pt 0.64726 0.43321 0.27228 1.00000
  Pt2 Pt 0.35274 0.56679 0.72772 1.00000
  Pt3 Pt 0.88175 0.92848 0.30802 1.00000
  Pt4 Pt 0.11825 0.07152 0.69198 1.00000
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