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ThMg2FeH8

Alexandria ALEX

Alex-ID: agm007434616 · Space group: P2/m (#10)

Basic Information

Formula
ThMg2FeH8
Alex-ID
agm007434616
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
107.57
ų
Cell a
4.4054
Å
Cell b
4.4320
Å
Cell c
5.7733
Å
α angle
107.38
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMg2FeH8
Th
1.00 · 8.3%
Mg
2.00 · 16.7%
Fe
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.3163
eV/atom
Corrected total energy
-48.7874
eV
Raw total energy
-48.7874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
3.8149
Total magnetisation
1.1122
μB

Additional Information

Prototype ID

ABC2D8_162_spg2

Decomposition

Mg2FeH6 ThH3 Fe Mg

Computed at

2024-10-22 09:57:47.966156

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: agm007434616).

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 agm007434616
data_agm007434616
_cell_length_a     4.40544
_cell_length_b     4.43195
_cell_length_c     5.77330
_cell_angle_alpha  107.38282
_cell_angle_beta   90.00370
_cell_angle_gamma  89.98952
_cell_volume       107.57394
_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 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50005 0.88804 0.20730 1.00000
  Mg2 Mg 0.49995 0.11196 0.79270 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00016 0.08114 0.72695 1.00000
  H2 H 0.75823 0.27861 0.11459 1.00000
  H3 H 0.75793 0.72192 0.88531 1.00000
  H4 H 0.99984 0.91886 0.27305 1.00000
  H5 H 0.24177 0.72139 0.88541 1.00000
  H6 H 0.24207 0.27808 0.11469 1.00000
  H7 H 0.49995 0.72252 0.48535 1.00000
  H8 H 0.50005 0.27748 0.51465 1.00000
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