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CeMnIn

Alexandria ALEX

Alex-ID: agm005265393 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
CeMnIn
Alex-ID
agm005265393
Elements
3
Sites
3
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
69.97
ų
Cell a
3.3815
Å
Cell b
4.8893
Å
Cell c
4.8882
Å
α angle
120.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMnIn
Mn
1.00 · 33.3%
Ce
1.00 · 33.3%
In
1.00 · 33.3%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
-0.0194
eV/atom
Corrected total energy
-17.9313
eV
Raw total energy
-17.9313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.3596
Total magnetisation
2.6629
μB

Additional Information

Prototype ID

ABC_2_spg156

Decomposition

Ce3Mn2In3 Mn

Computed at

2022-12-08 01:04:43

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: agm005265393).

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 agm005265393
data_agm005265393
_cell_length_a     3.38150
_cell_length_b     4.88935
_cell_length_c     4.88818
_cell_angle_alpha  120.02857
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       69.97003
_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 0.50000 0.33334 0.66642 1.00000
  Ce1 Ce 0.00000 0.99998 0.00020 1.00000
  In1 In 0.50000 0.66671 0.33327 1.00000
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