Navigation

HEAS Data Platform · Materials Science Database

Pa3In7Co4

Alexandria ALEX

Alex-ID: agm009772978 · Space group: C2/m (#12)

Basic Information

Formula
Pa3In7Co4
Alex-ID
agm009772978
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.01
ų
Cell a
8.9903
Å
Cell b
8.9903
Å
Cell c
10.9307
Å
α angle
58.75
°
β angle
58.75
°
γ angle
22.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3In7Co4
Pa
3.00 · 21.4%
In
7.00 · 50.0%
Co
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-0.1118
eV/atom
Corrected total energy
-77.9433
eV
Raw total energy
-77.9433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
12.2547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

PaInCo2 Pa2InCo2 In

Computed at

2024-03-24 23:17:17.574348

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: agm009772978).

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 agm009772978
data_agm009772978
_cell_length_a     8.99029
_cell_length_b     8.99029
_cell_length_c     10.93071
_cell_angle_alpha  58.74928
_cell_angle_beta   58.74928
_cell_angle_gamma  22.59136
_cell_volume       288.01013
_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 0.30145 0.30145 0.19542 1.00000
  Pa2 Pa 0.69855 0.69855 0.80458 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  In1 In 0.31977 0.31977 0.51021 1.00000
  In2 In 0.50562 0.50562 0.76643 1.00000
  In3 In 0.84027 0.84027 0.90498 1.00000
  In4 In 0.68023 0.68023 0.48979 1.00000
  In5 In 0.15973 0.15973 0.09502 1.00000
  In6 In 0.00000 0.00000 0.00000 1.00000
  In7 In 0.49438 0.49438 0.23357 1.00000
  Co1 Co 0.60823 0.60823 0.32730 1.00000
  Co2 Co 0.39177 0.39177 0.67270 1.00000
  Co3 Co 0.86349 0.86349 0.28368 1.00000
  Co4 Co 0.13651 0.13651 0.71632 1.00000
Get direct link