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Cs2MgCuCl5

Alexandria ALEX

Alex-ID: agm005158253 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2MgCuCl5
Alex-ID
agm005158253
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
562.92
ų
Cell a
4.0283
Å
Cell b
10.3275
Å
Cell c
13.7960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2MgCuCl5
Cs
4.00 · 22.2%
Mg
2.00 · 11.1%
Cu
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-1.9040
eV/atom
Corrected total energy
-61.7451
eV
Raw total energy
-61.7451
eV

Electronic Structure

Indirect band gap
2.0652
eV
Direct band gap
2.0654
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Cs3MgCl5 Cs3Cu3Cl8 CsMgCl3 Cu

Computed at

2023-01-25 18:50:08.717492

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: agm005158253).

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 agm005158253
data_agm005158253
_cell_length_a     4.02828
_cell_length_b     10.32746
_cell_length_c     13.79596
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.24634
_cell_volume       562.91771
_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
  Cs1 Cs 0.87234 0.74469 0.81181 1.00000
  Cs2 Cs 0.12366 0.24732 0.69764 1.00000
  Cs3 Cs 0.12766 0.25531 0.31181 1.00000
  Cs4 Cs 0.87634 0.75268 0.19764 1.00000
  Mg1 Mg 0.79295 0.58590 0.51501 1.00000
  Mg2 Mg 0.20705 0.41410 0.01501 1.00000
  Cu1 Cu 0.56602 0.13205 0.94093 1.00000
  Cu2 Cu 0.43398 0.86795 0.44093 1.00000
  Cl1 Cl 0.32678 0.65356 0.00542 1.00000
  Cl2 Cl 0.69707 0.39414 0.88977 1.00000
  Cl3 Cl 0.50801 0.01602 0.80347 1.00000
  Cl4 Cl 0.29286 0.58572 0.63599 1.00000
  Cl5 Cl 0.91802 0.83603 0.52393 1.00000
  Cl6 Cl 0.67322 0.34644 0.50542 1.00000
  Cl7 Cl 0.30293 0.60586 0.38977 1.00000
  Cl8 Cl 0.49199 0.98398 0.30347 1.00000
  Cl9 Cl 0.70714 0.41428 0.13599 1.00000
  Cl10 Cl 0.08198 0.16397 0.02393 1.00000
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