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Er4Te4As

Alexandria ALEX

Alex-ID: agm014730179 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er4Te4As
Alex-ID
agm014730179
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.04
ų
Cell a
7.3886
Å
Cell b
7.3886
Å
Cell c
10.4468
Å
α angle
61.29
°
β angle
61.29
°
γ angle
33.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Te4As
Er
4.00 · 44.4%
Te
4.00 · 44.4%
As
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.4256
eV/atom
Corrected total energy
-48.2984
eV
Raw total energy
-48.2984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_31_spg12

Decomposition

Er2TeAs Er2Te3

Computed at

2024-10-26 09:16:02.798718

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: agm014730179).

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 agm014730179
data_agm014730179
_cell_length_a     7.38862
_cell_length_b     7.38862
_cell_length_c     10.44676
_cell_angle_alpha  61.28875
_cell_angle_beta   61.28875
_cell_angle_gamma  33.31950
_cell_volume       271.04081
_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 0.30753 0.30753 0.79325 1.00000
  Er2 Er 0.69247 0.69247 0.20675 1.00000
  Er3 Er 0.90832 0.90832 0.40826 1.00000
  Er4 Er 0.09168 0.09168 0.59174 1.00000
  Te1 Te 0.69253 0.69253 0.70511 1.00000
  Te2 Te 0.90163 0.90163 0.90432 1.00000
  Te3 Te 0.30747 0.30747 0.29489 1.00000
  Te4 Te 0.09837 0.09837 0.09568 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
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