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InPH6CCl3

Alexandria ALEX

Alex-ID: agm006335262 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
InPH6CCl3
Alex-ID
agm006335262
Elements
5
Sites
24
Space group
Pm (#6)
Crystal system
monoclinic
Volume
409.69
ų
Cell a
5.2745
Å
Cell b
8.7688
Å
Cell c
8.8878
Å
α angle
94.71
°
β angle
89.98
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPH6CCl3
In
2.00 · 8.3%
P
2.00 · 8.3%
H
12.00 · 50.0%
C
2.00 · 8.3%
Cl
6.00 · 25.0%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.6438
eV/atom
Corrected total energy
-96.6567
eV
Raw total energy
-96.6567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3005
eV
DOS at Fermi level
2.0946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E6_46_spg1

Decomposition

PH3 H4C InCl3 P

Computed at

2024-04-22 09:57:56.454522

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: agm006335262).

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 agm006335262
data_agm006335262
_cell_length_a     5.27454
_cell_length_b     8.76885
_cell_length_c     8.88776
_cell_angle_alpha  94.70622
_cell_angle_beta   89.98424
_cell_angle_gamma  90.02973
_cell_volume       409.68708
_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 0.99907 0.50617 0.98847 1.00000
  In2 In 0.99886 0.99613 0.44160 1.00000
  P1 P 0.49903 0.99707 0.88842 1.00000
  P2 P 0.49891 0.40454 0.50047 1.00000
  H1 H 0.49896 0.05347 0.15415 1.00000
  H2 H 0.32819 0.88031 0.09845 1.00000
  H3 H 0.66874 0.88002 0.09849 1.00000
  H4 H 0.28573 0.08632 0.85629 1.00000
  H5 H 0.71272 0.08620 0.85641 1.00000
  H6 H 0.49899 0.86673 0.78686 1.00000
  H7 H 0.49496 0.65998 0.42701 1.00000
  H8 H 0.32753 0.64202 0.60135 1.00000
  H9 H 0.66889 0.64321 0.59929 1.00000
  H10 H 0.28391 0.35048 0.41711 1.00000
  H11 H 0.71249 0.35193 0.41493 1.00000
  H12 H 0.50206 0.33485 0.63682 1.00000
  C1 C 0.49871 0.94782 0.07914 1.00000
  C2 C 0.49745 0.60820 0.53513 1.00000
  Cl1 Cl 0.49907 0.48443 0.04236 1.00000
  Cl2 Cl 0.49887 0.01446 0.50676 1.00000
  Cl3 Cl 0.99881 0.73799 0.82839 1.00000
  Cl4 Cl 0.99901 0.19655 0.24743 1.00000
  Cl5 Cl 0.99850 0.74022 0.28187 1.00000
  Cl6 Cl 0.99954 0.29552 0.76019 1.00000
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