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CaEr4S5

Alexandria ALEX

Alex-ID: agm006098693 · Space group: I4/m (#87)

Basic Information

Formula
CaEr4S5
Alex-ID
agm006098693
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
207.67
ų
Cell a
5.4979
Å
Cell b
6.7327
Å
Cell c
6.7327
Å
α angle
80.40
°
β angle
65.90
°
γ angle
65.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaEr4S5
Ca
1.00 · 10.0%
Er
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-2.3121
eV/atom
Corrected total energy
-64.0114
eV
Raw total energy
-60.6941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.7256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

CaEr3S4 ErS

Computed at

2023-10-18 05:23:28

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: agm006098693).

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 agm006098693
data_agm006098693
_cell_length_a     5.49786
_cell_length_b     6.73272
_cell_length_c     6.73272
_cell_angle_alpha  80.40374
_cell_angle_beta   65.90226
_cell_angle_gamma  65.90227
_cell_volume       207.67018
_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 0.00130 1.00000 1.00000 1.00000
  Er1 Er 0.39888 0.40172 0.80245 1.00000
  Er2 Er 0.80060 0.80245 0.59828 1.00000
  Er3 Er 0.20133 0.19755 0.40172 1.00000
  Er4 Er 0.60305 0.59828 0.19755 1.00000
  S1 S 0.90142 0.40232 0.79675 1.00000
  S2 S 0.30374 0.79675 0.59768 1.00000
  S3 S 0.69818 0.20325 0.40232 1.00000
  S4 S 0.10049 0.59768 0.20325 1.00000
  S5 S 0.50129 1.00000 1.00000 1.00000
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