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Er8BiTe3P4

Alexandria ALEX

Alex-ID: agm044648659 · Space group: R-3m (#166)

Basic Information

Formula
Er8BiTe3P4
Alex-ID
agm044648659
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
406.40
ų
Cell a
8.4286
Å
Cell b
8.4286
Å
Cell c
8.4286
Å
α angle
58.25
°
β angle
58.25
°
γ angle
58.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8BiTe3P4
Er
8.00 · 50.0%
Bi
1.00 · 6.3%
Te
3.00 · 18.8%
P
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-1.4399
eV/atom
Corrected total energy
-94.4874
eV
Raw total energy
-94.4873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Er4TeP3 Er2TeP ErBi

Computed at

2025-04-01 15:33:48

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: agm044648659).

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 agm044648659
data_agm044648659
_cell_length_a     8.42862
_cell_length_b     8.42862
_cell_length_c     8.42862
_cell_angle_alpha  58.24665
_cell_angle_beta   58.24665
_cell_angle_gamma  58.24665
_cell_volume       406.39658
_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 0.76158 0.26395 0.76158 1.00000
  Er2 Er 0.76158 0.76158 0.26395 1.00000
  Er3 Er 0.73691 0.73691 0.73691 1.00000
  Er4 Er 0.26395 0.76158 0.76158 1.00000
  Er5 Er 0.73605 0.23842 0.23842 1.00000
  Er6 Er 0.26309 0.26309 0.26309 1.00000
  Er7 Er 0.23842 0.23842 0.73605 1.00000
  Er8 Er 0.23842 0.73605 0.23842 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  P4 P 0.50000 0.00000 0.50000 1.00000
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