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BaPm(SnCl4)2

Alexandria ALEX

Alex-ID: agm004912697 · Space group: P2/m (#10)

Basic Information

Formula
BaPm(SnCl4)2
Alex-ID
agm004912697
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
407.02
ų
Cell a
6.4734
Å
Cell b
6.8000
Å
Cell c
9.2509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPm(SnCl4)2
Ba
1.00 · 8.3%
Pm
1.00 · 8.3%
Sn
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-2.0041
eV/atom
Corrected total energy
-48.7590
eV
Raw total energy
-48.7590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

PmCl3 BaCl2 Sn SnCl2

Computed at

2022-12-20 21:09:33.559507

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: agm004912697).

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 agm004912697
data_agm004912697
_cell_length_a     6.47338
_cell_length_b     6.79998
_cell_length_c     9.25089
_cell_angle_alpha  90.00169
_cell_angle_beta   90.00128
_cell_angle_gamma  91.75442
_cell_volume       407.02268
_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 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.49997 0.49997 0.75060 1.00000
  Sn2 Sn 0.50003 0.50003 0.24940 1.00000
  Cl1 Cl 0.15501 0.77942 0.22417 1.00000
  Cl2 Cl 0.66559 0.74123 0.99999 1.00000
  Cl3 Cl 0.84500 0.22056 0.22420 1.00000
  Cl4 Cl 0.84499 0.22058 0.77583 1.00000
  Cl5 Cl 0.33441 0.25877 0.00001 1.00000
  Cl6 Cl 0.15500 0.77944 0.77580 1.00000
  Cl7 Cl 0.60937 0.73234 0.49997 1.00000
  Cl8 Cl 0.39063 0.26766 0.50003 1.00000
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