Navigation

HEAS Data Platform · Materials Science Database

ThMg(H3Pt)2

Alexandria ALEX

Alex-ID: agm007668957 · Space group: R-3m (#166)

Basic Information

Formula
ThMg(H3Pt)2
Alex-ID
agm007668957
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.13
ų
Cell a
6.8912
Å
Cell b
6.8912
Å
Cell c
6.8912
Å
α angle
39.11
°
β angle
39.11
°
γ angle
39.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMg(H3Pt)2
Th
1.00 · 10.0%
Mg
1.00 · 10.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2735
eV/atom
Formation energy
-0.2640
eV/atom
Corrected total energy
-43.2719
eV
Raw total energy
-43.2719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

Th4H15 MgH6Pt ThPt3 MgPt

Computed at

2024-03-15 21:55:51.091606

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: agm007668957).

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 agm007668957
data_agm007668957
_cell_length_a     6.89118
_cell_length_b     6.89118
_cell_length_c     6.89118
_cell_angle_alpha  39.10914
_cell_angle_beta   39.10914
_cell_angle_gamma  39.10914
_cell_volume       117.12939
_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 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.52277 0.52277 0.12499 1.00000
  H2 H 0.52277 0.12499 0.52277 1.00000
  H3 H 0.87501 0.47723 0.47723 1.00000
  H4 H 0.47723 0.47723 0.87501 1.00000
  H5 H 0.47723 0.87501 0.47723 1.00000
  H6 H 0.12499 0.52277 0.52277 1.00000
  Pt1 Pt 0.74502 0.74502 0.74502 1.00000
  Pt2 Pt 0.25498 0.25498 0.25498 1.00000
Get direct link