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Pa2Co12As7

Alexandria ALEX

Alex-ID: agm005669167 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pa2Co12As7
Alex-ID
agm005669167
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
283.56
ų
Cell a
3.7604
Å
Cell b
9.3312
Å
Cell c
9.3312
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Co12As7
Pa
2.00 · 9.5%
Co
12.00 · 57.1%
As
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.4157
eV/atom
Corrected total energy
-145.7590
eV
Raw total energy
-145.7590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.3701
Total magnetisation
3.3085
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

CoAs Pa3Co3As4 Co

Computed at

2023-06-21 06:36:21.039399

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: agm005669167).

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 agm005669167
data_agm005669167
_cell_length_a     3.76041
_cell_length_b     9.33120
_cell_length_c     9.33120
_cell_angle_alpha  119.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.55712
_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 0.00000 1.00000
  Pa2 Pa 0.00000 0.66667 0.33333 1.00000
  Co1 Co 0.50000 0.89882 0.60559 1.00000
  Co2 Co 0.50000 0.70677 0.10118 1.00000
  Co3 Co 0.50000 0.39441 0.29323 1.00000
  Co4 Co 0.50000 0.23435 0.77794 1.00000
  Co5 Co 0.50000 0.54359 0.76565 1.00000
  Co6 Co 0.50000 0.22206 0.45641 1.00000
  Co7 Co 0.00000 0.05259 0.53632 1.00000
  Co8 Co 0.00000 0.48373 0.94741 1.00000
  Co9 Co 0.00000 0.46368 0.51627 1.00000
  Co10 Co 0.00000 0.78319 0.73513 1.00000
  Co11 Co 0.00000 0.95194 0.21681 1.00000
  Co12 Co 0.00000 0.26487 0.04806 1.00000
  As1 As 0.00000 0.33333 0.66667 1.00000
  As2 As 0.00000 0.04897 0.77758 1.00000
  As3 As 0.00000 0.72861 0.95103 1.00000
  As4 As 0.00000 0.22242 0.27139 1.00000
  As5 As 0.50000 0.63152 0.56665 1.00000
  As6 As 0.50000 0.93513 0.36848 1.00000
  As7 As 0.50000 0.43335 0.06487 1.00000
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