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CaPrAl3S6O

Alexandria ALEX

Alex-ID: agm010955205 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
CaPrAl3S6O
Alex-ID
agm010955205
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
523.65
ų
Cell a
6.0701
Å
Cell b
9.2833
Å
Cell c
9.2932
Å
α angle
90.00
°
β angle
89.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPrAl3S6O
Ca
2.00 · 8.3%
Pr
2.00 · 8.3%
Al
6.00 · 25.0%
S
12.00 · 50.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-2.1417
eV/atom
Corrected total energy
-146.8916
eV
Raw total energy
-137.5255
eV

Electronic Structure

Indirect band gap
3.2643
eV
Direct band gap
3.3235
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E6_13_spg4

Decomposition

Pr9Al5S21 Ca(AlS2)2 Al2O3 CaS

Computed at

2024-12-29 20:26:25

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: agm010955205).

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 agm010955205
data_agm010955205
_cell_length_a     6.07011
_cell_length_b     9.28325
_cell_length_c     9.29322
_cell_angle_alpha  90.00000
_cell_angle_beta   89.39414
_cell_angle_gamma  90.00000
_cell_volume       523.64713
_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
  Ca1 Ca 0.00434 0.33498 0.41233 1.00000
  Ca2 Ca 0.99566 0.83498 0.58767 1.00000
  Pr1 Pr 0.98819 0.65037 0.09712 1.00000
  Pr2 Pr 0.01181 0.15037 0.90288 1.00000
  Al1 Al 0.50015 0.50237 0.74409 1.00000
  Al2 Al 0.49985 0.00237 0.25591 1.00000
  Al3 Al 0.43351 0.12540 0.63442 1.00000
  Al4 Al 0.56649 0.62540 0.36558 1.00000
  Al5 Al 0.42993 0.87983 0.88062 1.00000
  Al6 Al 0.57007 0.37983 0.11938 1.00000
  S1 S 0.79655 0.12992 0.62145 1.00000
  S2 S 0.20345 0.62992 0.37855 1.00000
  S3 S 0.79359 0.86302 0.88898 1.00000
  S4 S 0.20641 0.36302 0.11102 1.00000
  S5 S 0.74134 0.17395 0.18489 1.00000
  S6 S 0.25866 0.67395 0.81511 1.00000
  S7 S 0.74759 0.83390 0.31561 1.00000
  S8 S 0.25241 0.33390 0.68439 1.00000
  S9 S 0.25958 0.06007 0.43056 1.00000
  S10 S 0.74042 0.56007 0.56944 1.00000
  S11 S 0.25127 0.93072 0.09037 1.00000
  S12 S 0.74873 0.43072 0.90963 1.00000
  O1 O 0.68933 0.51618 0.22820 1.00000
  O2 O 0.31067 0.01618 0.77180 1.00000
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