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HEAS Data Platform · Materials Science Database

BaMgCuCl5

Alexandria ALEX

Alex-ID: agm005067652 · Space group: C2/c (#15)

Basic Information

Formula
BaMgCuCl5
Alex-ID
agm005067652
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
412.76
ų
Cell a
7.0999
Å
Cell b
7.0999
Å
Cell c
9.1589
Å
α angle
101.30
°
β angle
101.30
°
γ angle
108.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgCuCl5
Ba
2.00 · 12.5%
Mg
2.00 · 12.5%
Cu
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-2.0845
eV/atom
Corrected total energy
-61.2451
eV
Raw total energy
-61.2451
eV

Electronic Structure

Indirect band gap
2.3671
eV
Direct band gap
2.3671
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2327
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

Cu3Cl4 MgCl2 BaCl2 Cu

Computed at

2022-07-12 21:45:55.255206

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: agm005067652).

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 agm005067652
data_agm005067652
_cell_length_a     7.09994
_cell_length_b     7.09994
_cell_length_c     9.15893
_cell_angle_alpha  101.30125
_cell_angle_beta   101.30125
_cell_angle_gamma  108.40503
_cell_volume       412.75892
_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 0.34676 0.65324 0.25000 1.00000
  Ba2 Ba 0.65324 0.34676 0.75000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.67756 0.32244 0.25000 1.00000
  Cu2 Cu 0.32244 0.67756 0.75000 1.00000
  Cl1 Cl 0.07415 0.92585 0.25000 1.00000
  Cl2 Cl 0.92585 0.07415 0.75000 1.00000
  Cl3 Cl 0.90351 0.30706 0.09850 1.00000
  Cl4 Cl 0.09649 0.69294 0.90150 1.00000
  Cl5 Cl 0.69294 0.09649 0.40150 1.00000
  Cl6 Cl 0.30706 0.90351 0.59850 1.00000
  Cl7 Cl 0.74696 0.62285 0.44590 1.00000
  Cl8 Cl 0.25304 0.37715 0.55410 1.00000
  Cl9 Cl 0.37715 0.25304 0.05410 1.00000
  Cl10 Cl 0.62285 0.74696 0.94590 1.00000
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