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CaTb2(ErSe2)3

Alexandria ALEX

Alex-ID: agm004607289 · Space group: C2/m (#12)

Basic Information

Formula
CaTb2(ErSe2)3
Alex-ID
agm004607289
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.17
ų
Cell a
4.0641
Å
Cell b
8.1963
Å
Cell c
9.1254
Å
α angle
103.14
°
β angle
102.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb2(ErSe2)3
Ca
1.00 · 8.3%
Tb
2.00 · 16.7%
Er
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.7717
eV/atom
Corrected total energy
-67.1589
eV
Raw total energy
-67.1589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tb2Er3Se5 CaSe

Computed at

2022-06-26 16:50:57.478109

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: agm004607289).

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 agm004607289
data_agm004607289
_cell_length_a     4.06411
_cell_length_b     8.19628
_cell_length_c     9.12541
_cell_angle_alpha  103.13779
_cell_angle_beta   102.86655
_cell_angle_gamma  90.00000
_cell_volume       288.17390
_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 0.00000 0.00000 1.00000
  Tb1 Tb 0.82870 0.65774 0.65740 1.00000
  Tb2 Tb 0.17130 0.34226 0.34260 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83212 0.17255 0.66425 1.00000
  Er3 Er 0.16788 0.82745 0.33575 1.00000
  Se1 Se 0.33266 0.92093 0.66531 1.00000
  Se2 Se 0.66303 0.58585 0.32607 1.00000
  Se3 Se 0.66734 0.07907 0.33469 1.00000
  Se4 Se 0.00014 0.25349 0.00028 1.00000
  Se5 Se 0.99986 0.74651 0.99972 1.00000
  Se6 Se 0.33697 0.41415 0.67393 1.00000
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