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TmPa2Se5

Alexandria ALEX

Alex-ID: agm003477643 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
TmPa2Se5
Alex-ID
agm003477643
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
384.28
ų
Cell a
7.5913
Å
Cell b
7.5913
Å
Cell c
8.5604
Å
α angle
116.32
°
β angle
116.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPa2Se5
Tm
2.00 · 12.5%
Pa
4.00 · 25.0%
Se
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1553
eV/atom
Formation energy
-1.3680
eV/atom
Corrected total energy
-103.7314
eV
Raw total energy
-103.7314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2140
Total magnetisation
5.9623
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Pa2Se3 Tm2Se3 PaSe2

Computed at

2022-02-23 03:12:50.764903

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: agm003477643).

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 agm003477643
data_agm003477643
_cell_length_a     7.59128
_cell_length_b     7.59128
_cell_length_c     8.56040
_cell_angle_alpha  116.32074
_cell_angle_beta   116.32074
_cell_angle_gamma  90.00000
_cell_volume       384.27963
_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
  Tm1 Tm 0.75000 0.75000 0.50000 1.00000
  Tm2 Tm 0.25000 0.25000 0.50000 1.00000
  Pa1 Pa 0.14743 0.35257 0.00000 1.00000
  Pa2 Pa 0.64743 0.14743 0.00000 1.00000
  Pa3 Pa 0.35257 0.85257 1.00000 1.00000
  Pa4 Pa 0.85257 0.64743 1.00000 1.00000
  Se1 Se 0.51181 0.68976 0.70157 1.00000
  Se2 Se 0.81024 0.98819 0.29843 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.50000 0.50000 0.00000 1.00000
  Se5 Se 0.18976 0.01181 0.70157 1.00000
  Se6 Se 0.68976 0.18976 0.70157 1.00000
  Se7 Se 0.01181 0.51181 0.70157 1.00000
  Se8 Se 0.31024 0.81024 0.29843 1.00000
  Se9 Se 0.98819 0.48819 0.29843 1.00000
  Se10 Se 0.48819 0.31024 0.29843 1.00000
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