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PrTaSe4

Alexandria ALEX

Alex-ID: agm003753545 · Space group: C2/c (#15)

Basic Information

Formula
PrTaSe4
Alex-ID
agm003753545
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
393.44
ų
Cell a
6.7632
Å
Cell b
6.8401
Å
Cell c
9.7645
Å
α angle
104.51
°
β angle
104.21
°
γ angle
106.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTaSe4
Pr
2.00 · 16.7%
Ta
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1508
eV/atom
Formation energy
-1.0754
eV/atom
Corrected total energy
-74.1027
eV
Raw total energy
-74.1027
eV

Electronic Structure

Indirect band gap
1.1192
eV
Direct band gap
1.1639
eV
DOS at Fermi level
-0.0031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1119_spg15

Decomposition

Pr8Se15 TaSe3 TaSe2

Computed at

2022-04-19 01:15:27.724624

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: agm003753545).

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 agm003753545
data_agm003753545
_cell_length_a     6.76324
_cell_length_b     6.84008
_cell_length_c     9.76453
_cell_angle_alpha  104.50663
_cell_angle_beta   104.20689
_cell_angle_gamma  106.74176
_cell_volume       393.44237
_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
  Pr1 Pr 0.32649 0.57649 0.15299 1.00000
  Pr2 Pr 0.67351 0.42351 0.84701 1.00000
  Ta1 Ta 0.82841 0.07841 0.15682 1.00000
  Ta2 Ta 0.17159 0.92159 0.84318 1.00000
  Se1 Se 0.26052 0.07344 0.65792 1.00000
  Se2 Se 0.04945 0.83017 0.08377 1.00000
  Se3 Se 0.10260 0.41552 0.34208 1.00000
  Se4 Se 0.46568 0.74640 0.91623 1.00000
  Se5 Se 0.73948 0.92656 0.34208 1.00000
  Se6 Se 0.89740 0.58448 0.65792 1.00000
  Se7 Se 0.95055 0.16983 0.91623 1.00000
  Se8 Se 0.53432 0.25360 0.08377 1.00000
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