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CeMn2Ge3

Alexandria ALEX

Alex-ID: agm003434892 · Space group: Cmcm (#63)

Basic Information

Formula
CeMn2Ge3
Alex-ID
agm003434892
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
202.94
ų
Cell a
5.3816
Å
Cell b
6.2235
Å
Cell c
6.2235
Å
α angle
103.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMn2Ge3
Ce
2.00 · 16.7%
Mn
4.00 · 33.3%
Ge
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.2897
eV/atom
Corrected total energy
-79.7268
eV
Raw total energy
-79.7268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
12.3967
Total magnetisation
4.6807
μB

Additional Information

Prototype ID

AB2C3_1290_spg63

Decomposition

Ce(MnGe)2 Ce3Ge5 Ce(MnGe)6

Computed at

2022-02-13 14:55:06.125912

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: agm003434892).

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 agm003434892
data_agm003434892
_cell_length_a     5.38163
_cell_length_b     6.22350
_cell_length_c     6.22350
_cell_angle_alpha  103.19843
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.93530
_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 0.25000 0.34348 0.34348 1.00000
  Ce2 Ce 0.75000 0.65652 0.65652 1.00000
  Mn1 Mn 0.50000 0.79320 0.20680 1.00000
  Mn2 Mn 0.00000 0.79320 0.20680 1.00000
  Mn3 Mn 0.00000 0.20680 0.79320 1.00000
  Mn4 Mn 0.50000 0.20680 0.79320 1.00000
  Ge1 Ge 0.75000 0.46583 0.11045 1.00000
  Ge2 Ge 0.75000 0.11045 0.46583 1.00000
  Ge3 Ge 0.25000 0.53417 0.88955 1.00000
  Ge4 Ge 0.75000 0.04334 0.04334 1.00000
  Ge5 Ge 0.25000 0.95666 0.95666 1.00000
  Ge6 Ge 0.25000 0.88955 0.53417 1.00000
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