Navigation

HEAS Data Platform · Materials Science Database

ThMgH5

Alexandria ALEX

Alex-ID: agm007354968 · Space group: C2/c (#15)

Basic Information

Formula
ThMgH5
Alex-ID
agm007354968
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
137.72
ų
Cell a
7.3295
Å
Cell b
7.3295
Å
Cell c
4.7646
Å
α angle
89.71
°
β angle
89.71
°
γ angle
147.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMgH5
Th
2.00 · 14.3%
Mg
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1119
eV/atom
Formation energy
-0.3550
eV/atom
Corrected total energy
-55.4013
eV
Raw total energy
-55.4013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_595_spg2

Decomposition

Th4H15 MgH2 Mg

Computed at

2024-03-15 19:05:07.067293

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: agm007354968).

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 agm007354968
data_agm007354968
_cell_length_a     7.32948
_cell_length_b     7.32948
_cell_length_c     4.76458
_cell_angle_alpha  89.71014
_cell_angle_beta   89.71014
_cell_angle_gamma  147.44406
_cell_volume       137.71514
_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 0.67082 0.32918 0.75000 1.00000
  Th2 Th 0.32918 0.67082 0.25000 1.00000
  Mg1 Mg 0.93435 0.06565 0.75000 1.00000
  Mg2 Mg 0.06565 0.93435 0.25000 1.00000
  H1 H 0.78072 0.70633 0.58393 1.00000
  H2 H 0.81258 0.18445 0.48878 1.00000
  H3 H 0.64357 0.35643 0.25000 1.00000
  H4 H 0.81555 0.18742 0.01122 1.00000
  H5 H 0.70633 0.78072 0.08393 1.00000
  H6 H 0.29367 0.21928 0.91607 1.00000
  H7 H 0.18445 0.81258 0.98878 1.00000
  H8 H 0.35643 0.64357 0.75000 1.00000
  H9 H 0.18742 0.81555 0.51122 1.00000
  H10 H 0.21928 0.29367 0.41607 1.00000
Get direct link