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PmTh2H7

Alexandria ALEX

Alex-ID: agm006209482 · Space group: Fmm2 (#42)

Basic Information

Formula
PmTh2H7
Alex-ID
agm006209482
Elements
3
Sites
10
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
119.45
ų
Cell a
3.6824
Å
Cell b
3.6825
Å
Cell c
9.2091
Å
α angle
77.96
°
β angle
102.04
°
γ angle
92.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTh2H7
H
7.00 · 70.0%
Th
2.00 · 20.0%
Pm
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.6018
eV/atom
Corrected total energy
-48.2915
eV
Raw total energy
-48.2915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
2.4695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_967_spg107

Decomposition

Pm2ThH6 PmTh3H8 ThH3

Computed at

2024-02-01 11:57:12

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: agm006209482).

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 agm006209482
data_agm006209482
_cell_length_a     3.68243
_cell_length_b     3.68253
_cell_length_c     9.20910
_cell_angle_alpha  77.95938
_cell_angle_beta   102.04414
_cell_angle_gamma  92.50678
_cell_volume       119.44556
_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
  H1 H 0.08625 0.84241 0.17318 1.00000
  H2 H 0.92457 0.00466 0.84928 1.00000
  H3 H 0.42443 0.50438 0.84929 1.00000
  H4 H 0.17393 0.25500 0.34898 1.00000
  H5 H 0.25888 0.67029 0.51782 1.00000
  H6 H 0.58655 0.34271 0.17317 1.00000
  H7 H 0.75870 0.16996 0.51783 1.00000
  Th1 Th 0.34267 0.08622 0.68555 1.00000
  Th2 Th 0.67131 0.75791 0.34266 1.00000
  Pm1 Pm 0.00510 0.42385 0.01041 1.00000
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