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Ce3Pm(ErS3)2

Alexandria ALEX

Alex-ID: agm028087611 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pm(ErS3)2
Alex-ID
agm028087611
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.79
ų
Cell a
8.9158
Å
Cell b
8.9158
Å
Cell c
7.9853
Å
α angle
76.48
°
β angle
103.52
°
γ angle
154.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pm(ErS3)2
Ce
3.00 · 25.0%
Pm
1.00 · 8.3%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-2.3517
eV/atom
Corrected total energy
-84.6627
eV
Raw total energy
-80.6820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
17.0079
Total magnetisation
2.5500
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce3PmS4 CePm4S5 CeEr2S3

Computed at

2025-01-07 03:18:52

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: agm028087611).

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 agm028087611
data_agm028087611
_cell_length_a     8.91582
_cell_length_b     8.91582
_cell_length_c     7.98530
_cell_angle_alpha  76.47670
_cell_angle_beta   103.52330
_cell_angle_gamma  154.34584
_cell_volume       266.79456
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.16481 0.83519 0.33310 1.00000
  Ce3 Ce 0.83519 0.16481 0.66690 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.16697 0.83303 0.83348 1.00000
  Er2 Er 0.83303 0.16697 0.16652 1.00000
  S1 S 0.66767 0.33233 0.59506 1.00000
  S2 S 0.32988 0.67012 0.92527 1.00000
  S3 S 0.33233 0.66767 0.40494 1.00000
  S4 S 0.99515 0.00485 0.24736 1.00000
  S5 S 0.00485 0.99515 0.75264 1.00000
  S6 S 0.67012 0.32988 0.07473 1.00000
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