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Th(MnH4)2

Alexandria ALEX

Alex-ID: agm003535525 · Space group: C2/m (#12)

Basic Information

Formula
Th(MnH4)2
Alex-ID
agm003535525
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
76.85
ų
Cell a
3.7501
Å
Cell b
4.7887
Å
Cell c
4.7887
Å
α angle
116.63
°
β angle
90.75
°
γ angle
90.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(MnH4)2
Th
1.00 · 9.1%
Mn
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.2256
eV/atom
Corrected total energy
-54.1615
eV
Raw total energy
-54.1615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
3.6533
Total magnetisation
2.8881
μB

Additional Information

Prototype ID

AB2C8_149_spg8

Decomposition

MnH2 ThMnH5 H2

Computed at

2022-03-15 08:39:17.230513

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: agm003535525).

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 agm003535525
data_agm003535525
_cell_length_a     3.75006
_cell_length_b     4.78874
_cell_length_c     4.78874
_cell_angle_alpha  116.62954
_cell_angle_beta   90.74947
_cell_angle_gamma  90.74947
_cell_volume       76.85055
_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 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.32533 0.67467 1.00000
  Mn2 Mn 0.00000 0.67467 0.32533 1.00000
  H1 H 0.99007 0.97146 0.68410 1.00000
  H2 H 0.99007 0.68410 0.97146 1.00000
  H3 H 0.24338 0.53195 0.53195 1.00000
  H4 H 0.50000 0.70312 0.29688 1.00000
  H5 H 0.50000 0.29688 0.70312 1.00000
  H6 H 0.75662 0.46805 0.46805 1.00000
  H7 H 0.00993 0.31590 0.02854 1.00000
  H8 H 0.00993 0.02854 0.31590 1.00000
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