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In8CoAs4

Alexandria ALEX

Alex-ID: agm097872964 · Space group: P-3m1 (#164)

Basic Information

Formula
In8CoAs4
Alex-ID
agm097872964
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
314.08
ų
Cell a
5.0953
Å
Cell b
8.4367
Å
Cell c
8.4367
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8CoAs4
In
8.00 · 61.5%
Co
1.00 · 7.7%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.0171
eV/atom
Corrected total energy
-48.1013
eV
Raw total energy
-48.1013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.6307
Total magnetisation
0.5560
μB

Additional Information

Prototype ID

AB4C8_543_spg12

Decomposition

CoAs In InAs

Computed at

2025-06-13 01:17:56

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: agm097872964).

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 agm097872964
data_agm097872964
_cell_length_a     5.09534
_cell_length_b     8.43669
_cell_length_c     8.43666
_cell_angle_alpha  59.99714
_cell_angle_beta   89.99989
_cell_angle_gamma  89.99990
_cell_volume       314.07546
_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
  In1 In 0.70061 0.17154 0.17165 1.00000
  In2 In 0.70044 0.65664 0.17189 1.00000
  In3 In 0.69960 0.66668 0.66656 1.00000
  In4 In 0.70030 0.17181 0.65656 1.00000
  In5 In 0.29938 0.82848 0.34324 1.00000
  In6 In 0.30042 0.33335 0.33324 1.00000
  In7 In 0.29953 0.34332 0.82856 1.00000
  In8 In 0.29973 0.82822 0.82833 1.00000
  Co1 Co 0.49998 1.00000 0.99994 1.00000
  As1 As 0.00000 0.99994 0.99986 1.00000
  As2 As 0.99984 0.50000 0.00007 1.00000
  As3 As 0.00019 0.49999 0.50011 1.00000
  As4 As 0.99998 0.00004 0.49999 1.00000
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