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BaPm(CuCl4)2

Alexandria ALEX

Alex-ID: agm004882829 · Space group: C2/m (#12)

Basic Information

Formula
BaPm(CuCl4)2
Alex-ID
agm004882829
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.60
ų
Cell a
6.2258
Å
Cell b
6.2258
Å
Cell c
9.5259
Å
α angle
89.11
°
β angle
89.11
°
γ angle
74.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPm(CuCl4)2
Ba
1.00 · 8.3%
Pm
1.00 · 8.3%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-1.9366
eV/atom
Corrected total energy
-48.2627
eV
Raw total energy
-48.2627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
5.0495
Total magnetisation
1.0107
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

BaCl2 Cu3Cl4 PmCl3 CuCl2

Computed at

2022-12-19 21:09:46.527793

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: agm004882829).

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 agm004882829
data_agm004882829
_cell_length_a     6.22579
_cell_length_b     6.22579
_cell_length_c     9.52595
_cell_angle_alpha  89.11449
_cell_angle_beta   89.11449
_cell_angle_gamma  74.42455
_cell_volume       355.60464
_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
  Cu1 Cu 0.64468 0.64468 0.23287 1.00000
  Cu2 Cu 0.35532 0.35532 0.76713 1.00000
  Cl1 Cl 0.75911 0.22965 0.77814 1.00000
  Cl2 Cl 0.72604 0.72604 0.01191 1.00000
  Cl3 Cl 0.69146 0.69146 0.45924 1.00000
  Cl4 Cl 0.30854 0.30854 0.54076 1.00000
  Cl5 Cl 0.27396 0.27396 0.98809 1.00000
  Cl6 Cl 0.22965 0.75911 0.77814 1.00000
  Cl7 Cl 0.77035 0.24089 0.22186 1.00000
  Cl8 Cl 0.24089 0.77035 0.22186 1.00000
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