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Er3(TmSe3)2

Alexandria ALEX

Alex-ID: agm005602020 · Space group: C2/m (#12)

Basic Information

Formula
Er3(TmSe3)2
Alex-ID
agm005602020
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.24
ų
Cell a
6.9634
Å
Cell b
6.9384
Å
Cell c
6.9363
Å
α angle
80.35
°
β angle
70.49
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(TmSe3)2
Er
3.00 · 27.3%
Tm
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.8180
eV/atom
Corrected total energy
-63.5730
eV
Raw total energy
-63.5730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Er2(TmSe2)3 Er5Se6

Computed at

2023-06-12 22:45:40.699040

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: agm005602020).

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 agm005602020
data_agm005602020
_cell_length_a     6.96335
_cell_length_b     6.93838
_cell_length_c     6.93628
_cell_angle_alpha  80.35421
_cell_angle_beta   70.49362
_cell_angle_gamma  59.88089
_cell_volume       273.23788
_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 0.33452 0.33097 1.00000 1.00000
  Er3 Er 0.66548 0.66903 0.00000 1.00000
  Tm1 Tm 0.16501 0.66998 0.50000 1.00000
  Tm2 Tm 0.83499 0.33002 0.50000 1.00000
  Se1 Se 0.41839 0.67089 0.74562 1.00000
  Se2 Se 0.74626 0.00000 0.74267 1.00000
  Se3 Se 0.08927 0.32911 0.74562 1.00000
  Se4 Se 0.25374 1.00000 0.25733 1.00000
  Se5 Se 0.58161 0.32911 0.25438 1.00000
  Se6 Se 0.91073 0.67089 0.25438 1.00000
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