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Ca2PaTe4

Alexandria ALEX

Alex-ID: agm096426673 · Space group: P2/m (#10)

Basic Information

Formula
Ca2PaTe4
Alex-ID
agm096426673
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
253.76
ų
Cell a
7.5479
Å
Cell b
4.3728
Å
Cell c
7.7009
Å
α angle
90.00
°
β angle
93.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PaTe4
Ca
2.00 · 28.6%
Pa
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
-1.1777
eV/atom
Corrected total energy
-34.3132
eV
Raw total energy
-34.3132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
3.5081
Total magnetisation
0.9990
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

PaTe2 CaTe

Computed at

2025-04-10 14:35:57

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: agm096426673).

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 agm096426673
data_agm096426673
_cell_length_a     7.54790
_cell_length_b     4.37284
_cell_length_c     7.70087
_cell_angle_alpha  90.00000
_cell_angle_beta   93.26221
_cell_angle_gamma  90.00000
_cell_volume       253.76138
_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
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.22889 0.50000 0.32771 1.00000
  Te2 Te 0.25570 0.00000 0.81498 1.00000
  Te3 Te 0.74430 0.00000 0.18502 1.00000
  Te4 Te 0.77111 0.50000 0.67229 1.00000
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