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ThMn(H3Pt)2

Alexandria ALEX

Alex-ID: agm007705111 · Space group: C2/c (#15)

Basic Information

Formula
ThMn(H3Pt)2
Alex-ID
agm007705111
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
197.37
ų
Cell a
6.0395
Å
Cell b
6.0395
Å
Cell c
5.7443
Å
α angle
78.89
°
β angle
78.89
°
γ angle
99.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMn(H3Pt)2
Th
2.00 · 10.0%
Mn
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.3771
eV/atom
Corrected total energy
-103.9546
eV
Raw total energy
-103.9546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
5.5868
Total magnetisation
6.7878
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

Th(HPt)3 MnH2 Th(H3Pt)4 ThMnH5

Computed at

2024-03-15 22:30:40.322720

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: agm007705111).

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 agm007705111
data_agm007705111
_cell_length_a     6.03953
_cell_length_b     6.03953
_cell_length_c     5.74429
_cell_angle_alpha  78.89361
_cell_angle_beta   78.89361
_cell_angle_gamma  99.34884
_cell_volume       197.37330
_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 0.82806 0.17194 0.25000 1.00000
  Th2 Th 0.17194 0.82806 0.75000 1.00000
  Mn1 Mn 0.42301 0.57699 0.25000 1.00000
  Mn2 Mn 0.57699 0.42301 0.75000 1.00000
  H1 H 0.45517 0.89014 0.36656 1.00000
  H2 H 0.10986 0.54483 0.13344 1.00000
  H3 H 0.54483 0.10986 0.63344 1.00000
  H4 H 0.89014 0.45517 0.86656 1.00000
  H5 H 0.17714 0.19328 0.44508 1.00000
  H6 H 0.80672 0.82286 0.05492 1.00000
  H7 H 0.82286 0.80672 0.55492 1.00000
  H8 H 0.19328 0.17714 0.94508 1.00000
  H9 H 0.51410 0.33248 0.10063 1.00000
  H10 H 0.66752 0.48590 0.39937 1.00000
  H11 H 0.48590 0.66752 0.89937 1.00000
  H12 H 0.33248 0.51410 0.60063 1.00000
  Pt1 Pt 0.05289 0.31811 0.67245 1.00000
  Pt2 Pt 0.68189 0.94711 0.82755 1.00000
  Pt3 Pt 0.94711 0.68189 0.32755 1.00000
  Pt4 Pt 0.31811 0.05289 0.17245 1.00000
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