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Pa2Co4As3Pd

Alexandria ALEX

Alex-ID: agm004537564 · Space group: P-4m2 (#115)

Basic Information

Formula
Pa2Co4As3Pd
Alex-ID
agm004537564
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
156.63
ų
Cell a
3.8434
Å
Cell b
3.8434
Å
Cell c
10.6032
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Co4As3Pd
Pa
2.00 · 20.0%
Co
4.00 · 40.0%
As
3.00 · 30.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.6229
eV/atom
Corrected total energy
-72.8629
eV
Raw total energy
-72.8629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.7801
Total magnetisation
0.6115
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pa3Co3As4 PaPd5 CoAsPd Co

Computed at

2022-06-22 15:32:32.708325

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: agm004537564).

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 agm004537564
data_agm004537564
_cell_length_a     3.84340
_cell_length_b     3.84340
_cell_length_c     10.60324
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.62770
_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
  Pa1 Pa 0.50000 0.00000 0.25412 1.00000
  Pa2 Pa 0.00000 0.50000 0.74588 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.66316 1.00000
  Co4 Co 0.00000 0.50000 0.33684 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.87731 1.00000
  As3 As 0.00000 0.50000 0.12269 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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