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Ce2Pa2S7

Alexandria ALEX

Alex-ID: agm005570032 · Space group: Imm2 (#44)

Basic Information

Formula
Ce2Pa2S7
Alex-ID
agm005570032
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
240.47
ų
Cell a
3.9217
Å
Cell b
8.5427
Å
Cell c
8.5427
Å
α angle
60.64
°
β angle
76.73
°
γ angle
76.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pa2S7
Ce
2.00 · 18.2%
Pa
2.00 · 18.2%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-2.2231
eV/atom
Corrected total energy
-84.2115
eV
Raw total energy
-79.5672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
15.0653
Total magnetisation
3.3840
μB

Additional Information

Prototype ID

A2B2C7_82_spg44

Decomposition

Ce2PaS5 PaS2

Computed at

2023-06-05 03:13:14.013943

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: agm005570032).

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 agm005570032
data_agm005570032
_cell_length_a     3.92170
_cell_length_b     8.54270
_cell_length_c     8.54271
_cell_angle_alpha  60.64372
_cell_angle_beta   76.73029
_cell_angle_gamma  76.73029
_cell_volume       240.46544
_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 0.78195 0.21805 1.00000
  Ce2 Ce 0.50000 0.33029 0.66971 1.00000
  Pa1 Pa 0.74208 0.84722 0.66861 1.00000
  Pa2 Pa 0.25792 0.33139 0.15278 1.00000
  S1 S 0.81481 0.07709 0.29329 1.00000
  S2 S 0.85564 0.41889 0.86983 1.00000
  S3 S 0.50000 0.01248 0.98752 1.00000
  S4 S 0.61473 0.49411 0.27643 1.00000
  S5 S 0.38527 0.72357 0.50589 1.00000
  S6 S 0.18519 0.70671 0.92291 1.00000
  S7 S 0.14436 0.13017 0.58111 1.00000
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