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Er5Sb2CSe

Alexandria ALEX

Alex-ID: agm005173479 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er5Sb2CSe
Alex-ID
agm005173479
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
226.18
ų
Cell a
4.5905
Å
Cell b
4.5905
Å
Cell c
10.7334
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Sb2CSe
Er
5.00 · 55.6%
Sb
2.00 · 22.2%
C
1.00 · 11.1%
Se
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-0.9022
eV/atom
Corrected total energy
-51.8933
eV
Raw total energy
-51.8933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4371
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

Er5Sb3C Er3CSe2 Er5Sb3 Er2CSe

Computed at

2023-01-21 06:56:21.324193

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: agm005173479).

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 agm005173479
data_agm005173479
_cell_length_a     4.59052
_cell_length_b     4.59052
_cell_length_c     10.73337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.18328
_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 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.73844 1.00000
  Er4 Er 0.00000 0.00000 0.26156 1.00000
  Er5 Er 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.28649 1.00000
  Sb2 Sb 0.50000 0.50000 0.71351 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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