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Ca2PaCuS5

Alexandria ALEX

Alex-ID: agm005157775 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ca2PaCuS5
Alex-ID
agm005157775
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
439.56
ų
Cell a
4.0084
Å
Cell b
8.3225
Å
Cell c
13.5759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PaCuS5
Ca
4.00 · 22.2%
Pa
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.9472
eV/atom
Corrected total energy
-111.6488
eV
Raw total energy
-105.0142
eV

Electronic Structure

Indirect band gap
1.0427
eV
Direct band gap
1.1064
eV
DOS at Fermi level
-0.0269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_280_spg36

Decomposition

PaCuS3 CaS

Computed at

2023-01-26 01:16:58.570130

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: agm005157775).

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 agm005157775
data_agm005157775
_cell_length_a     4.00843
_cell_length_b     8.32249
_cell_length_c     13.57590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.93488
_cell_volume       439.56486
_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 0.92147 0.84294 0.87646 1.00000
  Ca2 Ca 0.07791 0.15582 0.65926 1.00000
  Ca3 Ca 0.07853 0.15706 0.37646 1.00000
  Ca4 Ca 0.92209 0.84418 0.15926 1.00000
  Pa1 Pa 0.77800 0.55599 0.52453 1.00000
  Pa2 Pa 0.22200 0.44401 0.02453 1.00000
  Cu1 Cu 0.59058 0.18117 0.91581 1.00000
  Cu2 Cu 0.40942 0.81883 0.41581 1.00000
  S1 S 0.38485 0.76970 0.01860 1.00000
  S2 S 0.73264 0.46528 0.89250 1.00000
  S3 S 0.50684 0.01367 0.77600 1.00000
  S4 S 0.26360 0.52719 0.65319 1.00000
  S5 S 0.93790 0.87580 0.50763 1.00000
  S6 S 0.61515 0.23030 0.51860 1.00000
  S7 S 0.26736 0.53472 0.39250 1.00000
  S8 S 0.49316 0.98633 0.27600 1.00000
  S9 S 0.73640 0.47281 0.15319 1.00000
  S10 S 0.06210 0.12420 0.00763 1.00000
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