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Er8Te4As3H

Alexandria ALEX

Alex-ID: agm004726164 · Space group: R-3m (#166)

Basic Information

Formula
Er8Te4As3H
Alex-ID
agm004726164
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
407.53
ų
Cell a
8.2134
Å
Cell b
8.4341
Å
Cell c
8.2140
Å
α angle
119.14
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Te4As3H
Er
8.00 · 50.0%
Te
4.00 · 25.0%
As
3.00 · 18.8%
H
1.00 · 6.3%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-1.2205
eV/atom
Corrected total energy
-85.7855
eV
Raw total energy
-85.7855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
7.4413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Er3Te ErTe Er2TeAs ErH2

Computed at

2023-02-04 00:42:52.254883

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: agm004726164).

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 agm004726164
data_agm004726164
_cell_length_a     8.21345
_cell_length_b     8.43413
_cell_length_c     8.21397
_cell_angle_alpha  119.13710
_cell_angle_beta   119.99791
_cell_angle_gamma  90.00000
_cell_volume       407.53073
_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 0.23608 0.71538 0.97929 1.00000
  Er2 Er 0.23618 0.71547 0.47236 1.00000
  Er3 Er 0.26166 0.28498 0.52332 1.00000
  Er4 Er 0.74321 0.71538 0.97929 1.00000
  Er5 Er 0.25679 0.28462 0.02071 1.00000
  Er6 Er 0.73834 0.71502 0.47668 1.00000
  Er7 Er 0.76382 0.28453 0.52764 1.00000
  Er8 Er 0.76392 0.28462 0.02071 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
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