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ErTh2Se3

Alexandria ALEX

Alex-ID: agm005647785 · Space group: C2/m (#12)

Basic Information

Formula
ErTh2Se3
Alex-ID
agm005647785
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.47
ų
Cell a
7.0860
Å
Cell b
7.0860
Å
Cell c
7.3235
Å
α angle
99.22
°
β angle
99.22
°
γ angle
119.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTh2Se3
Er
2.00 · 16.7%
Th
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-1.5768
eV/atom
Corrected total energy
-78.6810
eV
Raw total energy
-78.6810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0378
eV
DOS at Fermi level
8.5856
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Er4ThSe5 ErTh3Se4

Computed at

2023-08-24 21:20:22.539120

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: agm005647785).

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 agm005647785
data_agm005647785
_cell_length_a     7.08597
_cell_length_b     7.08597
_cell_length_c     7.32346
_cell_angle_alpha  99.21522
_cell_angle_beta   99.21519
_cell_angle_gamma  119.49402
_cell_volume       303.46512
_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 0.00178 0.99822 1.00000 1.00000
  Er2 Er 0.66489 0.33511 1.00000 1.00000
  Th1 Th 0.83334 0.16666 0.50000 1.00000
  Th2 Th 0.33333 0.66666 0.00000 1.00000
  Th3 Th 0.17382 0.82618 0.50000 1.00000
  Th4 Th 0.49285 0.50715 0.50000 1.00000
  Se1 Se 0.60294 0.93628 0.77009 1.00000
  Se2 Se 0.06372 0.39705 0.22991 1.00000
  Se3 Se 0.90820 0.58649 0.76021 1.00000
  Se4 Se 0.25316 0.24153 0.76021 1.00000
  Se5 Se 0.41351 0.09180 0.23979 1.00000
  Se6 Se 0.75847 0.74684 0.23979 1.00000
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