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ErTh3Te4

Alexandria ALEX

Alex-ID: agm003560412 · Space group: Cmmm (#65)

Basic Information

Formula
ErTh3Te4
Alex-ID
agm003560412
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
246.15
ų
Cell a
4.2272
Å
Cell b
7.8009
Å
Cell c
7.8009
Å
α angle
106.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTh3Te4
Er
1.00 · 12.5%
Th
3.00 · 37.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-1.0523
eV/atom
Corrected total energy
-47.8149
eV
Raw total energy
-47.8148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5017
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

Er5Te6 ThTe Th

Computed at

2022-03-23 04:59:28.107028

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: agm003560412).

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 agm003560412
data_agm003560412
_cell_length_a     4.22721
_cell_length_b     7.80086
_cell_length_c     7.80086
_cell_angle_alpha  106.88835
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.14588
_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 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.23857 0.23857 1.00000
  Te2 Te 0.50000 0.75635 0.24365 1.00000
  Te3 Te 0.00000 0.76143 0.76143 1.00000
  Te4 Te 0.50000 0.24365 0.75635 1.00000
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