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PaCoTe

Alexandria ALEX

Alex-ID: agm005648666 · Space group: Imm2 (#44)

Basic Information

Formula
PaCoTe
Alex-ID
agm005648666
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
134.19
ų
Cell a
4.0933
Å
Cell b
6.1863
Å
Cell c
6.1863
Å
α angle
69.32
°
β angle
70.68
°
γ angle
70.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCoTe
Pa
2.00 · 33.3%
Co
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.4993
eV/atom
Corrected total energy
-42.5239
eV
Raw total energy
-42.5239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2312
eV
DOS at Fermi level
2.2562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8279_spg44

Decomposition

PaCo2 PaTe2

Computed at

2023-06-17 06:04:44.435366

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: agm005648666).

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 agm005648666
data_agm005648666
_cell_length_a     4.09328
_cell_length_b     6.18633
_cell_length_c     6.18634
_cell_angle_alpha  69.32484
_cell_angle_beta   70.68068
_cell_angle_gamma  70.68068
_cell_volume       134.18580
_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
  Pa1 Pa 0.25580 0.16234 0.32606 1.00000
  Pa2 Pa 0.74420 0.67394 0.83766 1.00000
  Co1 Co 0.13273 0.60593 0.12861 1.00000
  Co2 Co 0.86727 0.87139 0.39407 1.00000
  Te1 Te 0.00000 0.09101 0.90899 1.00000
  Te2 Te 0.50000 0.56081 0.43919 1.00000
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