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Er3CoSe2

Alexandria ALEX

Alex-ID: agm005756940 · Space group: Immm (#71)

Basic Information

Formula
Er3CoSe2
Alex-ID
agm005756940
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.19
ų
Cell a
3.8391
Å
Cell b
5.6956
Å
Cell c
7.1526
Å
α angle
113.46
°
β angle
105.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3CoSe2
Er
3.00 · 50.0%
Co
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-1.1377
eV/atom
Corrected total energy
-34.6197
eV
Raw total energy
-34.6197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.1087
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Er2Co2Se Er6CoSe5 Er5Co2

Computed at

2023-08-17 11:11:10.278603

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: agm005756940).

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 agm005756940
data_agm005756940
_cell_length_a     3.83911
_cell_length_b     5.69560
_cell_length_c     7.15259
_cell_angle_alpha  113.46252
_cell_angle_beta   105.56741
_cell_angle_gamma  90.00001
_cell_volume       137.19064
_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
  Er1 Er 0.35597 0.35597 0.71194 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.64403 0.64403 0.28806 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.67519 0.17519 0.35038 1.00000
  Se2 Se 0.32481 0.82481 0.64962 1.00000
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