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Ce5(MnCl)2

Alexandria ALEX

Alex-ID: agm009719987 · Space group: Cmce (#64)

Basic Information

Formula
Ce5(MnCl)2
Alex-ID
agm009719987
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
404.88
ų
Cell a
8.4178
Å
Cell b
8.4178
Å
Cell c
6.7283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(MnCl)2
Ce
10.00 · 55.6%
Mn
4.00 · 22.2%
Cl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1655
eV/atom
Formation energy
-0.6340
eV/atom
Corrected total energy
-112.4441
eV
Raw total energy
-112.4441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
31.6712
Total magnetisation
1.1838
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Ce2Cl5 Ce Mn

Computed at

2024-03-24 19:37:44.030788

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: agm009719987).

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 agm009719987
data_agm009719987
_cell_length_a     8.41778
_cell_length_b     8.41778
_cell_length_c     6.72832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.87202
_cell_volume       404.87994
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.55594 0.79281 0.86746 1.00000
  Ce4 Ce 0.20719 0.44406 0.13254 1.00000
  Ce5 Ce 0.70719 0.94406 0.36746 1.00000
  Ce6 Ce 0.05594 0.29281 0.63254 1.00000
  Ce7 Ce 0.44406 0.20719 0.13254 1.00000
  Ce8 Ce 0.79281 0.55594 0.86746 1.00000
  Ce9 Ce 0.29281 0.05594 0.63254 1.00000
  Ce10 Ce 0.94406 0.70719 0.36746 1.00000
  Mn1 Mn 0.89032 0.89032 0.66451 1.00000
  Mn2 Mn 0.10968 0.10968 0.33549 1.00000
  Mn3 Mn 0.60968 0.60968 0.16451 1.00000
  Mn4 Mn 0.39032 0.39032 0.83549 1.00000
  Cl1 Cl 0.79907 0.20093 0.00000 1.00000
  Cl2 Cl 0.29907 0.70093 0.50000 1.00000
  Cl3 Cl 0.20093 0.79907 0.00000 1.00000
  Cl4 Cl 0.70093 0.29907 0.50000 1.00000
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