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InPC

Alexandria ALEX

Alex-ID: agm002016386 · Space group: R3m (#160)

Basic Information

Formula
InPC
Alex-ID
agm002016386
Elements
3
Sites
3
Space group
R3m (#160)
Crystal system
trigonal
Volume
46.55
ų
Cell a
6.3021
Å
Cell b
2.9772
Å
Cell c
2.9800
Å
α angle
120.03
°
β angle
89.99
°
γ angle
76.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPC
P
1.00 · 33.3%
C
1.00 · 33.3%
In
1.00 · 33.3%

Energy & Stability

Energy above hull
0.5338
eV/atom
Formation energy
0.4013
eV/atom
Corrected total energy
-16.1996
eV
Raw total energy
-16.1996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2742
eV
DOS at Fermi level
0.7789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_357_spg160

Decomposition

InP C

Computed at

2021-09-17 18:28:35

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: agm002016386).

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 agm002016386
data_agm002016386
_cell_length_a     6.30215
_cell_length_b     2.97721
_cell_length_c     2.98000
_cell_angle_alpha  120.02652
_cell_angle_beta   89.98726
_cell_angle_gamma  76.26166
_cell_volume       46.55063
_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
  P1 P 0.29341 0.03870 0.51638 1.00000
  C1 C 0.17684 0.45026 0.22222 1.00000
  In1 In 0.76962 0.72180 0.35804 1.00000
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