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Pa6In2C

Alexandria ALEX

Alex-ID: agm005779712 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa6In2C
Alex-ID
agm005779712
Elements
3
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
413.38
ų
Cell a
6.4205
Å
Cell b
6.4205
Å
Cell c
10.0280
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6In2C
Pa
12.00 · 66.7%
In
4.00 · 22.2%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.0874
eV/atom
Corrected total energy
-145.0839
eV
Raw total energy
-145.0839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
34.1565
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Pa7In Pa2InC PaIn3

Computed at

2023-07-12 08:33:47.440724

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: agm005779712).

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 agm005779712
data_agm005779712
_cell_length_a     6.42053
_cell_length_b     6.42048
_cell_length_c     10.02801
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99687
_cell_angle_gamma  90.00000
_cell_volume       413.38321
_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 0.99994 0.00001 0.26295 1.00000
  Pa2 Pa 0.73014 0.73020 0.49998 1.00000
  Pa3 Pa 0.76983 0.76991 0.00003 1.00000
  Pa4 Pa 0.73017 0.26991 0.49997 1.00000
  Pa5 Pa 0.76986 0.23020 0.00002 1.00000
  Pa6 Pa 0.50006 0.50001 0.23705 1.00000
  Pa7 Pa 0.00006 0.99999 0.73705 1.00000
  Pa8 Pa 0.26986 0.26980 0.50002 1.00000
  Pa9 Pa 0.23017 0.23009 0.99997 1.00000
  Pa10 Pa 0.26983 0.73009 0.50003 1.00000
  Pa11 Pa 0.23014 0.76980 0.99998 1.00000
  Pa12 Pa 0.49994 0.49999 0.76295 1.00000
  In1 In 0.99992 0.50000 0.75002 1.00000
  In2 In 0.50008 0.00000 0.74998 1.00000
  In3 In 0.49992 1.00000 0.25002 1.00000
  In4 In 0.00008 0.50000 0.24998 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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