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YEr2(TmSe2)3

Alexandria ALEX

Alex-ID: agm004600151 · Space group: C2/m (#12)

Basic Information

Formula
YEr2(TmSe2)3
Alex-ID
agm004600151
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.54
ų
Cell a
4.0232
Å
Cell b
8.1011
Å
Cell c
9.0256
Å
α angle
103.41
°
β angle
102.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr2(TmSe2)3
Y
1.00 · 8.3%
Er
2.00 · 16.7%
Tm
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-1.6846
eV/atom
Corrected total energy
-70.1617
eV
Raw total energy
-70.1617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.5355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

ErTmSe2 YTmSe2

Computed at

2022-06-29 14:56:55.767793

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: agm004600151).

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 agm004600151
data_agm004600151
_cell_length_a     4.02323
_cell_length_b     8.10110
_cell_length_c     9.02557
_cell_angle_alpha  103.40872
_cell_angle_beta   102.87822
_cell_angle_gamma  90.00000
_cell_volume       278.53511
_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 0.00000 0.00000 1.00000
  Er1 Er 0.83414 0.66802 0.66829 1.00000
  Er2 Er 0.16586 0.33198 0.33171 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83463 0.16655 0.66927 1.00000
  Tm3 Tm 0.16537 0.83345 0.33073 1.00000
  Se1 Se 0.33113 0.91699 0.66225 1.00000
  Se2 Se 0.66661 0.58457 0.33323 1.00000
  Se3 Se 0.66887 0.08301 0.33775 1.00000
  Se4 Se 0.99982 0.25478 0.99964 1.00000
  Se5 Se 0.00018 0.74522 0.00036 1.00000
  Se6 Se 0.33339 0.41543 0.66677 1.00000
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