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Ba2PaCl8

Alexandria ALEX

Alex-ID: agm003533947 · Space group: C2/m (#12)

Basic Information

Formula
Ba2PaCl8
Alex-ID
agm003533947
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.51
ų
Cell a
4.8739
Å
Cell b
6.6629
Å
Cell c
10.5797
Å
α angle
102.83
°
β angle
103.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PaCl8
Ba
2.00 · 18.2%
Pa
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-2.6178
eV/atom
Corrected total energy
-52.1708
eV
Raw total energy
-52.1708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
5.7797
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

BaPaCl6 BaCl2

Computed at

2022-03-13 23:15:51.862498

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: agm003533947).

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 agm003533947
data_agm003533947
_cell_length_a     4.87386
_cell_length_b     6.66294
_cell_length_c     10.57971
_cell_angle_alpha  102.83107
_cell_angle_beta   103.31709
_cell_angle_gamma  90.00000
_cell_volume       325.50705
_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 0.83191 0.33828 0.66382 1.00000
  Ba2 Ba 0.16809 0.66172 0.33618 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.41516 0.61800 0.83031 1.00000
  Cl2 Cl 0.62507 0.92856 0.25015 1.00000
  Cl3 Cl 0.76667 0.72596 0.53335 1.00000
  Cl4 Cl 0.98070 0.21079 0.96139 1.00000
  Cl5 Cl 0.23333 0.27404 0.46665 1.00000
  Cl6 Cl 0.37493 0.07144 0.74985 1.00000
  Cl7 Cl 0.58484 0.38200 0.16969 1.00000
  Cl8 Cl 0.01930 0.78921 0.03861 1.00000
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