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YTmSe2

Alexandria ALEX

Alex-ID: agm082176348 · Space group: C2/c (#15)

Basic Information

Formula
YTmSe2
Alex-ID
agm082176348
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
376.10
ų
Cell a
8.9898
Å
Cell b
8.9898
Å
Cell c
7.0303
Å
α angle
74.64
°
β angle
105.36
°
γ angle
54.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTmSe2
Y
4.00 · 25.0%
Tm
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.7107
eV/atom
Corrected total energy
-99.0339
eV
Raw total energy
-99.0339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
7.2141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_59_spg15

Decomposition

YTmSe2

Computed at

2025-03-09 06:33:47

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: agm082176348).

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 agm082176348
data_agm082176348
_cell_length_a     8.98977
_cell_length_b     8.98977
_cell_length_c     7.03029
_cell_angle_alpha  74.63953
_cell_angle_beta   105.36047
_cell_angle_gamma  54.35114
_cell_volume       376.10365
_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 0.68542 0.68542 0.25000 1.00000
  Y2 Y 0.31458 0.31458 0.75000 1.00000
  Y3 Y 0.56069 0.56069 0.75000 1.00000
  Y4 Y 0.43931 0.43931 0.25000 1.00000
  Tm1 Tm 0.93539 0.93539 0.25000 1.00000
  Tm2 Tm 0.06461 0.06461 0.75000 1.00000
  Tm3 Tm 0.81062 0.81062 0.75000 1.00000
  Tm4 Tm 0.18938 0.18938 0.25000 1.00000
  Se1 Se 0.43517 0.94013 0.74511 1.00000
  Se2 Se 0.56483 0.05987 0.25489 1.00000
  Se3 Se 0.94013 0.43517 0.75489 1.00000
  Se4 Se 0.05987 0.56483 0.24511 1.00000
  Se5 Se 0.69806 0.17711 0.75489 1.00000
  Se6 Se 0.30194 0.82289 0.24511 1.00000
  Se7 Se 0.17711 0.69806 0.74511 1.00000
  Se8 Se 0.82289 0.30194 0.25489 1.00000
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