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ErTh3Se4

Alexandria ALEX

Alex-ID: agm006015945 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
ErTh3Se4
Alex-ID
agm006015945
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
408.81
ų
Cell a
7.0924
Å
Cell b
7.2276
Å
Cell c
8.5167
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTh3Se4
Se
8.00 · 50.0%
Th
6.00 · 37.5%
Er
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-1.5662
eV/atom
Corrected total energy
-106.6437
eV
Raw total energy
-106.6437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

ErTh3Se4

Computed at

2023-10-05 13:16:42.794546

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: agm006015945).

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 agm006015945
data_agm006015945
_cell_length_a     7.09237
_cell_length_b     7.22755
_cell_length_c     8.51668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.54314
_cell_volume       408.80698
_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
  Se1 Se 0.99242 0.24210 0.63271 1.00000
  Se2 Se 0.50072 0.23826 0.88085 1.00000
  Se3 Se 0.49242 0.24210 0.36729 1.00000
  Se4 Se 0.00072 0.23826 0.11915 1.00000
  Se5 Se 0.99928 0.76174 0.88085 1.00000
  Se6 Se 0.50758 0.75790 0.63271 1.00000
  Se7 Se 0.49928 0.76174 0.11915 1.00000
  Se8 Se 0.00758 0.75790 0.36729 1.00000
  Th1 Th 0.75000 0.00000 0.37557 1.00000
  Th2 Th 0.25000 0.00000 0.62443 1.00000
  Th3 Th 0.75000 0.50000 0.62276 1.00000
  Th4 Th 0.75000 0.50000 0.12569 1.00000
  Th5 Th 0.25000 0.50000 0.37724 1.00000
  Th6 Th 0.25000 0.50000 0.87431 1.00000
  Er1 Er 0.75000 0.00000 0.87655 1.00000
  Er2 Er 0.25000 0.00000 0.12345 1.00000
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