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ThMn12H7

Alexandria ALEX

Alex-ID: agm073030403 · Space group: Fmm2 (#42)

Basic Information

Formula
ThMn12H7
Alex-ID
agm073030403
Elements
3
Sites
20
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
192.18
ų
Cell a
8.8555
Å
Cell b
6.5886
Å
Cell c
6.8591
Å
α angle
82.35
°
β angle
47.51
°
γ angle
50.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMn12H7
Th
1.00 · 5.0%
Mn
12.00 · 60.0%
H
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1860
eV/atom
Formation energy
-0.0175
eV/atom
Corrected total energy
-140.4862
eV
Raw total energy
-140.4862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
16.8607
Total magnetisation
11.0383
μB

Additional Information

Prototype ID

AB7C12_433_spg42

Decomposition

Mn2H ThMnH5 Mn

Computed at

2024-10-29 00:16:56

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: agm073030403).

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 agm073030403
data_agm073030403
_cell_length_a     8.85546
_cell_length_b     6.58858
_cell_length_c     6.85908
_cell_angle_alpha  82.34655
_cell_angle_beta   47.50920
_cell_angle_gamma  50.14425
_cell_volume       192.17825
_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 0.01405 0.01405 0.98595 1.00000
  Mn1 Mn 0.50391 0.26970 0.73030 1.00000
  Mn2 Mn 0.26970 0.50391 0.49609 1.00000
  Mn3 Mn 0.76071 0.49722 0.50278 1.00000
  Mn4 Mn 0.49722 0.76071 0.23929 1.00000
  Mn5 Mn 0.37053 0.01372 0.98628 1.00000
  Mn6 Mn 0.01372 0.37053 0.62947 1.00000
  Mn7 Mn 0.01631 0.63335 0.36665 1.00000
  Mn8 Mn 0.63335 0.01631 0.98369 1.00000
  Mn9 Mn 0.50224 0.99408 0.49776 1.00000
  Mn10 Mn 0.99408 0.50224 0.00592 1.00000
  Mn11 Mn 0.00626 0.00626 0.49374 1.00000
  Mn12 Mn 0.50626 0.50626 0.99374 1.00000
  H1 H 0.44404 0.57170 0.80173 1.00000
  H2 H 0.57170 0.44404 0.18253 1.00000
  H3 H 0.81747 0.19827 0.42830 1.00000
  H4 H 0.19827 0.81747 0.55596 1.00000
  H5 H 0.19797 0.56756 0.80203 1.00000
  H6 H 0.56756 0.19797 0.43244 1.00000
  H7 H 0.63906 0.63906 0.36094 1.00000
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