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Ce2Pr3ErS6

Alexandria ALEX

Alex-ID: agm030462935 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr3ErS6
Alex-ID
agm030462935
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.85
ų
Cell a
9.0419
Å
Cell b
9.0419
Å
Cell c
8.0985
Å
α angle
76.93
°
β angle
103.07
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr3ErS6
Ce
2.00 · 16.7%
Pr
3.00 · 25.0%
Er
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-2.3529
eV/atom
Corrected total energy
-83.7813
eV
Raw total energy
-79.8006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
13.1133
Total magnetisation
1.5424
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce3ErS4 CePr4S5 CeEr2S3

Computed at

2025-02-03 07:15:32

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: agm030462935).

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 agm030462935
data_agm030462935
_cell_length_a     9.04186
_cell_length_b     9.04186
_cell_length_c     8.09846
_cell_angle_alpha  76.92559
_cell_angle_beta   103.07441
_cell_angle_gamma  154.24450
_cell_volume       279.84690
_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
  Ce1 Ce 0.83292 0.16708 0.66419 1.00000
  Ce2 Ce 0.16708 0.83292 0.33581 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.83214 0.16786 0.16747 1.00000
  Pr3 Pr 0.16786 0.83214 0.83253 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  S1 S 0.33933 0.66067 0.91470 1.00000
  S2 S 0.66776 0.33224 0.58030 1.00000
  S3 S 0.66067 0.33933 0.08530 1.00000
  S4 S 0.00097 0.99903 0.23528 1.00000
  S5 S 0.99903 0.00097 0.76472 1.00000
  S6 S 0.33224 0.66776 0.41970 1.00000
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