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Er(PaTe2)4

Alexandria ALEX

Alex-ID: agm003671599 · Space group: F-43m (#216)

Basic Information

Formula
Er(PaTe2)4
Alex-ID
agm003671599
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
472.26
ų
Cell a
8.7411
Å
Cell b
8.7411
Å
Cell c
8.7411
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(PaTe2)4
Er
1.00 · 7.7%
Pa
4.00 · 30.8%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1606
eV/atom
Formation energy
-0.7498
eV/atom
Corrected total energy
-77.4383
eV
Raw total energy
-77.4382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
18.8737
Total magnetisation
4.9219
μB

Additional Information

Prototype ID

AB4C8_112_spg216

Decomposition

Pa7Te Er2Te3 PaTe2

Computed at

2022-04-21 08:48:34.724170

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: agm003671599).

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 agm003671599
data_agm003671599
_cell_length_a     8.74108
_cell_length_b     8.74108
_cell_length_c     8.74108
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       472.25953
_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
  Er1 Er 0.75000 0.75000 0.75000 1.00000
  Pa1 Pa 0.93423 0.35526 0.35526 1.00000
  Pa2 Pa 0.35526 0.93423 0.35526 1.00000
  Pa3 Pa 0.35526 0.35526 0.93423 1.00000
  Pa4 Pa 0.35526 0.35526 0.35526 1.00000
  Te1 Te 0.66196 0.11268 0.11268 1.00000
  Te2 Te 0.11268 0.66196 0.11268 1.00000
  Te3 Te 0.11268 0.11268 0.66196 1.00000
  Te4 Te 0.11268 0.11268 0.11268 1.00000
  Te5 Te 0.15901 0.61366 0.61366 1.00000
  Te6 Te 0.61367 0.15901 0.61366 1.00000
  Te7 Te 0.61367 0.61366 0.15901 1.00000
  Te8 Te 0.61367 0.61366 0.61366 1.00000
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