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ThMn2AlH8

Alexandria ALEX

Alex-ID: agm007301424 · Space group: C2/m (#12)

Basic Information

Formula
ThMn2AlH8
Alex-ID
agm007301424
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.96
ų
Cell a
3.3296
Å
Cell b
4.6411
Å
Cell c
6.7513
Å
α angle
85.05
°
β angle
89.64
°
γ angle
68.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMn2AlH8
Th
1.00 · 8.3%
Mn
2.00 · 16.7%
Al
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1979
eV/atom
Formation energy
-0.1711
eV/atom
Corrected total energy
-57.4777
eV
Raw total energy
-57.4777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
3.1384
Total magnetisation
3.7034
μB

Additional Information

Prototype ID

ABC2D8_591_spg147

Decomposition

Mn4H3 Mn2Al ThMnH5 MnAl2H7

Computed at

2024-02-08 05:31:35

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: agm007301424).

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 agm007301424
data_agm007301424
_cell_length_a     3.32959
_cell_length_b     4.64110
_cell_length_c     6.75134
_cell_angle_alpha  85.05029
_cell_angle_beta   89.63609
_cell_angle_gamma  68.93940
_cell_volume       96.96213
_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 0.00000 0.50000 1.00000
  Mn1 Mn 0.70371 0.59494 0.84808 1.00000
  Mn2 Mn 0.29629 0.40506 0.15192 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.12062 0.75189 0.22487 1.00000
  H2 H 0.72860 0.54146 0.11114 1.00000
  H3 H 0.48446 0.03169 0.21722 1.00000
  H4 H 0.87938 0.24811 0.77513 1.00000
  H5 H 0.27140 0.45854 0.88886 1.00000
  H6 H 0.51554 0.96831 0.78278 1.00000
  H7 H 0.69366 0.61200 0.59418 1.00000
  H8 H 0.30634 0.38800 0.40582 1.00000
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