Navigation

HEAS Data Platform · Materials Science Database

CaY(TmSe2)2

Alexandria ALEX

Alex-ID: agm045648569 · Space group: I-4m2 (#119)

Basic Information

Formula
CaY(TmSe2)2
Alex-ID
agm045648569
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
190.66
ų
Cell a
7.0516
Å
Cell b
7.0516
Å
Cell c
7.0516
Å
α angle
131.85
°
β angle
131.85
°
γ angle
70.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY(TmSe2)2
Ca
1.00 · 12.5%
Y
1.00 · 12.5%
Tm
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-1.7616
eV/atom
Corrected total energy
-45.4631
eV
Raw total energy
-45.4631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

YTmSe2 CaSe TmSe

Computed at

2025-02-28 11:42:49

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: agm045648569).

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 agm045648569
data_agm045648569
_cell_length_a     7.05164
_cell_length_b     7.05164
_cell_length_c     7.05164
_cell_angle_alpha  131.84809
_cell_angle_beta   131.84809
_cell_angle_gamma  70.46905
_cell_volume       190.65714
_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
  Ca1 Ca 0.25000 0.75000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.75298 0.75298 0.00000 1.00000
  Se2 Se 0.24702 0.24702 0.00000 1.00000
  Se3 Se 0.50121 0.00121 0.50000 1.00000
  Se4 Se 0.99879 0.49879 0.50000 1.00000
Get direct link