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CeMnIn2

Alexandria ALEX

Alex-ID: agm002288674 · Space group: Cmcm (#63)

Basic Information

Formula
CeMnIn2
Alex-ID
agm002288674
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
173.13
ų
Cell a
4.7267
Å
Cell b
5.4282
Å
Cell c
7.4973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMnIn2
Mn
2.00 · 25.0%
Ce
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.2157
eV/atom
Corrected total energy
-43.0107
eV
Raw total energy
-43.0107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1856
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Ce3Mn2In3 CeIn3 Mn

Computed at

2018-12-31 22:30:11

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: agm002288674).

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 agm002288674
data_agm002288674
_cell_length_a     4.72669
_cell_length_b     5.42819
_cell_length_c     7.49732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.83796
_cell_volume       173.13107
_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
  Mn1 Mn 0.17104 0.34177 0.25000 1.00000
  Mn2 Mn 0.82896 0.65823 0.75000 1.00000
  Ce1 Ce 0.04124 0.08223 0.75000 1.00000
  Ce2 Ce 0.95876 0.91777 0.25000 1.00000
  In1 In 0.34811 0.69648 0.54360 1.00000
  In2 In 0.65189 0.30352 0.45640 1.00000
  In3 In 0.34811 0.69648 0.95640 1.00000
  In4 In 0.65189 0.30352 0.04360 1.00000
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