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Th5(MnH)2

Alexandria ALEX

Alex-ID: agm007250035 · Space group: Ima2 (#46)

Basic Information

Formula
Th5(MnH)2
Alex-ID
agm007250035
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
400.89
ų
Cell a
9.8475
Å
Cell b
9.8475
Å
Cell c
9.8475
Å
α angle
142.54
°
β angle
135.82
°
γ angle
59.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(MnH)2
Th
10.00 · 55.6%
Mn
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
-0.0401
eV/atom
Corrected total energy
-124.5830
eV
Raw total energy
-124.5830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
20.0384
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B2C5_531_spg46

Decomposition

Th Mn ThH2

Computed at

2024-03-26 04:18:44.390857

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: agm007250035).

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 agm007250035
data_agm007250035
_cell_length_a     9.84751
_cell_length_b     9.84751
_cell_length_c     9.84751
_cell_angle_alpha  142.54050
_cell_angle_beta   135.82428
_cell_angle_gamma  59.27024
_cell_volume       400.88664
_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 0.35923 0.32809 0.55563 1.00000
  Th2 Th 0.22754 0.67191 0.03114 1.00000
  Th3 Th 0.85923 0.30360 0.03114 1.00000
  Th4 Th 0.72754 0.69640 0.55563 1.00000
  Th5 Th 0.92266 0.06582 0.27668 1.00000
  Th6 Th 0.21086 0.93418 0.85683 1.00000
  Th7 Th 0.42266 0.14598 0.85683 1.00000
  Th8 Th 0.71086 0.85402 0.27668 1.00000
  Th9 Th 0.26207 0.56500 0.32707 1.00000
  Th10 Th 0.76207 0.43500 0.69708 1.00000
  Mn1 Mn 0.04056 0.00000 0.04056 1.00000
  Mn2 Mn 0.54056 0.50000 0.04056 1.00000
  Mn3 Mn 0.56964 0.77591 0.84555 1.00000
  Mn4 Mn 0.06964 0.22409 0.79373 1.00000
  H1 H 0.41942 0.81044 0.46249 1.00000
  H2 H 0.65206 0.18956 0.60898 1.00000
  H3 H 0.91942 0.45693 0.60898 1.00000
  H4 H 0.15206 0.54307 0.46249 1.00000
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