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BaPH6CCl3

Alexandria ALEX

Alex-ID: agm006335643 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
BaPH6CCl3
Alex-ID
agm006335643
Elements
5
Sites
24
Space group
Pm (#6)
Crystal system
monoclinic
Volume
461.57
ų
Cell a
6.0562
Å
Cell b
8.7517
Å
Cell c
8.7085
Å
α angle
90.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPH6CCl3
Ba
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
0.0287
eV/atom
Formation energy
-1.0329
eV/atom
Corrected total energy
-104.3019
eV
Raw total energy
-104.3019
eV

Electronic Structure

Indirect band gap
4.8900
eV
Direct band gap
4.8900
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABCD3E6_46_spg1

Decomposition

PH4Cl H4C PCl3 BaCl2 P

Computed at

2024-05-09 21:53:22.463242

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: agm006335643).

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 agm006335643
data_agm006335643
_cell_length_a     6.05623
_cell_length_b     8.75169
_cell_length_c     8.70851
_cell_angle_alpha  90.19887
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       461.56790
_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
  Ba1 Ba 0.50000 0.99597 0.51780 1.00000
  Ba2 Ba 0.50000 0.48879 0.02173 1.00000
  P1 P 0.00000 0.89563 0.99357 1.00000
  P2 P 0.00000 0.51316 0.60470 1.00000
  H1 H 0.00000 0.15465 0.90905 1.00000
  H2 H 0.85138 0.13100 0.08662 1.00000
  H3 H 0.14862 0.13100 0.08662 1.00000
  H4 H 0.80978 0.84631 0.91270 1.00000
  H5 H 0.19022 0.84631 0.91270 1.00000
  H6 H 0.00000 0.82337 0.13722 1.00000
  H7 H 0.00000 0.40651 0.35053 1.00000
  H8 H 0.85160 0.58447 0.36149 1.00000
  H9 H 0.14840 0.58447 0.36149 1.00000
  H10 H 0.81027 0.43443 0.65735 1.00000
  H11 H 0.18973 0.43443 0.65735 1.00000
  H12 H 0.00000 0.66296 0.66344 1.00000
  C1 C 0.00000 0.09866 0.02151 1.00000
  C2 C 0.00000 0.52243 0.39885 1.00000
  Cl1 Cl 0.00000 0.96943 0.58106 1.00000
  Cl2 Cl 0.00000 0.52138 0.97610 1.00000
  Cl3 Cl 0.50000 0.75526 0.25414 1.00000
  Cl4 Cl 0.50000 0.27131 0.74333 1.00000
  Cl5 Cl 0.50000 0.23472 0.25875 1.00000
  Cl6 Cl 0.50000 0.74076 0.76737 1.00000
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