Navigation

HEAS Data Platform · Materials Science Database

YTmSe3

Alexandria ALEX

Alex-ID: agm003707482 · Space group: P2_1/m (#11)

Basic Information

Formula
YTmSe3
Alex-ID
agm003707482
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
261.39
ų
Cell a
4.0217
Å
Cell b
8.0134
Å
Cell c
8.1437
Å
α angle
95.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTmSe3
Y
2.00 · 20.0%
Tm
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-1.8309
eV/atom
Corrected total energy
-61.1213
eV
Raw total energy
-61.1213
eV

Electronic Structure

Indirect band gap
0.8843
eV
Direct band gap
0.9259
eV
DOS at Fermi level
-0.0291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6539_spg11

Decomposition

Y2Se3 Tm2Se3

Computed at

2022-04-17 21:45:46.069650

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: agm003707482).

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 agm003707482
data_agm003707482
_cell_length_a     4.02168
_cell_length_b     8.01340
_cell_length_c     8.14367
_cell_angle_alpha  95.15589
_cell_angle_beta   89.99992
_cell_angle_gamma  89.99992
_cell_volume       261.38655
_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 0.25000 0.38306 0.22925 1.00000
  Y2 Y 0.75000 0.61694 0.77075 1.00000
  Tm1 Tm 0.25001 0.85502 0.32158 1.00000
  Tm2 Tm 0.74999 0.14498 0.67842 1.00000
  Se1 Se 0.75001 0.62226 0.38988 1.00000
  Se2 Se 0.24999 0.37774 0.61012 1.00000
  Se3 Se 0.74999 0.31734 0.97982 1.00000
  Se4 Se 0.25000 0.89533 0.67936 1.00000
  Se5 Se 0.25001 0.68266 0.02018 1.00000
  Se6 Se 0.75000 0.10467 0.32064 1.00000
Get direct link