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CaTm2Se3

Alexandria ALEX

Alex-ID: agm005646630 · Space group: Immm (#71)

Basic Information

Formula
CaTm2Se3
Alex-ID
agm005646630
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.49
ų
Cell a
4.0563
Å
Cell b
5.7416
Å
Cell c
7.0560
Å
α angle
114.01
°
β angle
106.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTm2Se3
Ca
1.00 · 16.7%
Tm
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.7660
eV/atom
Corrected total energy
-32.0131
eV
Raw total energy
-32.0131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
2.1191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

TmSe CaSe

Computed at

2023-08-07 07:51:05.486540

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: agm005646630).

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 agm005646630
data_agm005646630
_cell_length_a     4.05634
_cell_length_b     5.74155
_cell_length_c     7.05599
_cell_angle_alpha  114.00752
_cell_angle_beta   106.70473
_cell_angle_gamma  90.00000
_cell_volume       142.49050
_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 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.83624 0.83624 0.17248 1.00000
  Tm2 Tm 0.16376 0.16376 0.82752 1.00000
  Se1 Se 0.82916 0.32916 0.15831 1.00000
  Se2 Se 0.17084 0.67084 0.84169 1.00000
  Se3 Se 0.50000 0.00000 0.50000 1.00000
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