Navigation

HEAS Data Platform · Materials Science Database

ThMg(CuH3)2

Alexandria ALEX

Alex-ID: agm007999218 · Space group: C2/c (#15)

Basic Information

Formula
ThMg(CuH3)2
Alex-ID
agm007999218
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
196.20
ų
Cell a
7.4164
Å
Cell b
7.4164
Å
Cell c
4.5376
Å
α angle
89.12
°
β angle
89.12
°
γ angle
128.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMg(CuH3)2
Th
2.00 · 10.0%
Mg
2.00 · 10.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
-0.2082
eV/atom
Corrected total energy
-77.7138
eV
Raw total energy
-77.7138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1016
eV
DOS at Fermi level
5.3215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1944_spg15

Decomposition

Th4H15 MgH6 MgH2 Cu

Computed at

2024-10-22 00:56:06.039845

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: agm007999218).

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 agm007999218
data_agm007999218
_cell_length_a     7.41638
_cell_length_b     7.41638
_cell_length_c     4.53757
_cell_angle_alpha  89.12463
_cell_angle_beta   89.12463
_cell_angle_gamma  128.12966
_cell_volume       196.20228
_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 0.70396 0.29604 0.25000 1.00000
  Th2 Th 0.29604 0.70396 0.75000 1.00000
  Mg1 Mg 0.09994 0.90006 0.25000 1.00000
  Mg2 Mg 0.90006 0.09994 0.75000 1.00000
  Cu1 Cu 0.82725 0.71286 0.74993 1.00000
  Cu2 Cu 0.28714 0.17275 0.75007 1.00000
  Cu3 Cu 0.17275 0.28714 0.25007 1.00000
  Cu4 Cu 0.71286 0.82725 0.24993 1.00000
  H1 H 0.63216 0.05298 0.61934 1.00000
  H2 H 0.94702 0.36784 0.88066 1.00000
  H3 H 0.36784 0.94702 0.38066 1.00000
  H4 H 0.05298 0.63216 0.11934 1.00000
  H5 H 0.61636 0.71230 0.58967 1.00000
  H6 H 0.28770 0.38364 0.91033 1.00000
  H7 H 0.38364 0.28770 0.41033 1.00000
  H8 H 0.71230 0.61636 0.08967 1.00000
  H9 H 0.60006 0.93210 0.08450 1.00000
  H10 H 0.06790 0.39994 0.41550 1.00000
  H11 H 0.39994 0.06790 0.91550 1.00000
  H12 H 0.93210 0.60006 0.58450 1.00000
Get direct link