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ThPaSe2

Alexandria ALEX

Alex-ID: agm005672900 · Space group: C2/c (#15)

Basic Information

Formula
ThPaSe2
Alex-ID
agm005672900
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
400.02
ų
Cell a
6.9471
Å
Cell b
7.4264
Å
Cell c
9.2021
Å
α angle
106.32
°
β angle
104.27
°
γ angle
108.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPaSe2
Th
4.00 · 25.0%
Pa
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.3611
eV/atom
Corrected total energy
-117.3864
eV
Raw total energy
-117.3864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
20.6905
Total magnetisation
1.3991
μB

Additional Information

Prototype ID

ABC2_59_spg15

Decomposition

ThPa4Se5 Th3PaSe4

Computed at

2023-07-13 13:03:03.387049

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: agm005672900).

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 agm005672900
data_agm005672900
_cell_length_a     6.94713
_cell_length_b     7.42640
_cell_length_c     9.20215
_cell_angle_alpha  106.31844
_cell_angle_beta   104.26935
_cell_angle_gamma  108.94312
_cell_volume       400.02479
_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 0.31467 0.06467 0.62934 1.00000
  Th2 Th 0.55986 0.30986 0.11973 1.00000
  Th3 Th 0.68533 0.93533 0.37066 1.00000
  Th4 Th 0.44014 0.69014 0.88027 1.00000
  Pa1 Pa 0.93483 0.18483 0.86965 1.00000
  Pa2 Pa 0.06517 0.81517 0.13035 1.00000
  Pa3 Pa 0.19078 0.44078 0.38155 1.00000
  Pa4 Pa 0.80922 0.55922 0.61845 1.00000
  Se1 Se 0.70167 0.44481 0.87441 1.00000
  Se2 Se 0.17274 0.92960 0.87441 1.00000
  Se3 Se 0.29833 0.55519 0.12559 1.00000
  Se4 Se 0.82726 0.07040 0.12559 1.00000
  Se5 Se 0.94049 0.68425 0.37457 1.00000
  Se6 Se 0.56591 0.80968 0.62543 1.00000
  Se7 Se 0.05951 0.31575 0.62543 1.00000
  Se8 Se 0.43409 0.19032 0.37457 1.00000
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