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CaEr2Se3

Alexandria ALEX

Alex-ID: agm005646648 · Space group: Immm (#71)

Basic Information

Formula
CaEr2Se3
Alex-ID
agm005646648
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
144.01
ų
Cell a
4.0615
Å
Cell b
5.7613
Å
Cell c
7.0920
Å
α angle
113.97
°
β angle
106.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr2Se3
Ca
1.00 · 16.7%
Er
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-1.7891
eV/atom
Corrected total energy
-32.3339
eV
Raw total energy
-32.3339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
2.1475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ErSe CaSe

Computed at

2023-08-07 07:53:16.576292

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: agm005646648).

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 agm005646648
data_agm005646648
_cell_length_a     4.06150
_cell_length_b     5.76133
_cell_length_c     7.09199
_cell_angle_alpha  113.96547
_cell_angle_beta   106.63923
_cell_angle_gamma  90.00000
_cell_volume       144.00599
_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
  Er1 Er 0.83567 0.83567 0.17133 1.00000
  Er2 Er 0.16433 0.16433 0.82867 1.00000
  Se1 Se 0.83026 0.33026 0.16052 1.00000
  Se2 Se 0.16974 0.66974 0.83948 1.00000
  Se3 Se 0.50000 0.00000 0.50000 1.00000
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