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Y3Er3TmSe8

Alexandria ALEX

Alex-ID: agm044425040 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Y3Er3TmSe8
Alex-ID
agm044425040
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.43
ų
Cell a
8.0864
Å
Cell b
8.0864
Å
Cell c
8.0864
Å
α angle
60.06
°
β angle
60.06
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er3TmSe8
Y
3.00 · 20.0%
Er
3.00 · 20.0%
Tm
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.8127
eV/atom
Corrected total energy
-92.6644
eV
Raw total energy
-92.6644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Y2(ErSe2)3 Y2(TmSe2)3 Er5Se6 YSe

Computed at

2025-01-03 11:55:47

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: agm044425040).

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 agm044425040
data_agm044425040
_cell_length_a     8.08635
_cell_length_b     8.08635
_cell_length_c     8.08635
_cell_angle_alpha  60.06397
_cell_angle_beta   60.06397
_cell_angle_gamma  60.06397
_cell_volume       374.43116
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24852 0.24852 0.24852 1.00000
  Se2 Se 0.75148 0.75148 0.75148 1.00000
  Se3 Se 0.74858 0.74858 0.24843 1.00000
  Se4 Se 0.25142 0.25142 0.75157 1.00000
  Se5 Se 0.24843 0.74858 0.74858 1.00000
  Se6 Se 0.75157 0.25142 0.25142 1.00000
  Se7 Se 0.74858 0.24843 0.74858 1.00000
  Se8 Se 0.25142 0.75157 0.25142 1.00000
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