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CePm2(DyS2)3

Alexandria ALEX

Alex-ID: agm030093733 · Space group: C2/m (#12)

Basic Information

Formula
CePm2(DyS2)3
Alex-ID
agm030093733
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.89
ų
Cell a
6.8507
Å
Cell b
6.8507
Å
Cell c
6.9135
Å
α angle
80.48
°
β angle
80.48
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2(DyS2)3
Ce
1.00 · 8.3%
Pm
2.00 · 16.7%
Dy
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-2.3556
eV/atom
Corrected total energy
-82.2778
eV
Raw total energy
-78.2970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.9632
Total magnetisation
0.6657
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CeDy2S3 CeDy4S5 Pm4DyS5

Computed at

2024-08-25 00:10:44.351993

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: agm030093733).

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 agm030093733
data_agm030093733
_cell_length_a     6.85066
_cell_length_b     6.85066
_cell_length_c     6.91354
_cell_angle_alpha  80.47512
_cell_angle_beta   80.47512
_cell_angle_gamma  120.08548
_cell_volume       264.88814
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66726 0.33274 0.00000 1.00000
  Pm2 Pm 0.33274 0.66726 0.00000 1.00000
  Dy1 Dy 0.83093 0.16907 0.50000 1.00000
  Dy2 Dy 0.16907 0.83093 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  S1 S 0.58103 0.91280 0.26094 1.00000
  S2 S 0.75528 0.75528 0.73733 1.00000
  S3 S 0.41897 0.08720 0.73906 1.00000
  S4 S 0.91280 0.58103 0.26094 1.00000
  S5 S 0.24472 0.24472 0.26267 1.00000
  S6 S 0.08720 0.41897 0.73906 1.00000
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