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BaCe(PaS4)2

Alexandria ALEX

Alex-ID: agm004913367 · Space group: P2/m (#10)

Basic Information

Formula
BaCe(PaS4)2
Alex-ID
agm004913367
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
348.87
ų
Cell a
6.4480
Å
Cell b
6.3816
Å
Cell c
8.4843
Å
α angle
90.01
°
β angle
90.01
°
γ angle
87.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCe(PaS4)2
Ba
1.00 · 8.3%
Ce
1.00 · 8.3%
Pa
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
-2.0522
eV/atom
Corrected total energy
-84.4996
eV
Raw total energy
-79.1919
eV

Electronic Structure

Indirect band gap
0.6573
eV
Direct band gap
0.6709
eV
DOS at Fermi level
-0.7316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

Ce4PaS10 Ba(PaS3)2 Ba5(PaS4)3 CeS3

Computed at

2023-01-09 09:24:22.364528

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: agm004913367).

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 agm004913367
data_agm004913367
_cell_length_a     6.44799
_cell_length_b     6.38162
_cell_length_c     8.48430
_cell_angle_alpha  90.00822
_cell_angle_beta   90.00508
_cell_angle_gamma  87.83754
_cell_volume       348.86878
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.49997 0.50002 0.75263 1.00000
  Pa2 Pa 0.50003 0.49998 0.24737 1.00000
  S1 S 0.16544 0.74059 0.21936 1.00000
  S2 S 0.65424 0.71647 0.00003 1.00000
  S3 S 0.83472 0.25950 0.21941 1.00000
  S4 S 0.83456 0.25941 0.78064 1.00000
  S5 S 0.34576 0.28353 0.99997 1.00000
  S6 S 0.16528 0.74050 0.78059 1.00000
  S7 S 0.61649 0.71524 0.50003 1.00000
  S8 S 0.38351 0.28476 0.49997 1.00000
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