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Er3(ThSe3)2

Alexandria ALEX

Alex-ID: agm005602167 · Space group: C2/m (#12)

Basic Information

Formula
Er3(ThSe3)2
Alex-ID
agm005602167
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.86
ų
Cell a
7.0437
Å
Cell b
7.0703
Å
Cell c
7.1206
Å
α angle
80.43
°
β angle
70.50
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(ThSe3)2
Er
3.00 · 27.3%
Th
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.7259
eV/atom
Corrected total energy
-68.4621
eV
Raw total energy
-68.4621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9857
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Er5Se6 Th5Se6

Computed at

2023-06-12 22:54:47.043914

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: agm005602167).

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 agm005602167
data_agm005602167
_cell_length_a     7.04366
_cell_length_b     7.07031
_cell_length_c     7.12063
_cell_angle_alpha  80.42956
_cell_angle_beta   70.50176
_cell_angle_gamma  60.12459
_cell_volume       289.85525
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.33327 0.33346 0.00000 1.00000
  Er3 Er 0.66673 0.66654 0.00000 1.00000
  Th1 Th 0.16562 0.66876 0.50000 1.00000
  Th2 Th 0.83438 0.33124 0.50000 1.00000
  Se1 Se 0.41410 0.67673 0.75903 1.00000
  Se2 Se 0.73552 0.00000 0.75564 1.00000
  Se3 Se 0.09083 0.32327 0.75903 1.00000
  Se4 Se 0.26448 0.00000 0.24436 1.00000
  Se5 Se 0.58590 0.32327 0.24097 1.00000
  Se6 Se 0.90917 0.67673 0.24097 1.00000
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