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CeMn3Ir2

Alexandria ALEX

Alex-ID: agm034116077 · Space group: Cmmm (#65)

Basic Information

Formula
CeMn3Ir2
Alex-ID
agm034116077
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
98.36
ų
Cell a
5.1666
Å
Cell b
5.1666
Å
Cell c
4.1089
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMn3Ir2
Ce
1.00 · 16.7%
Mn
3.00 · 50.0%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.3323
eV/atom
Corrected total energy
-53.1586
eV
Raw total energy
-53.1586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
6.1536
Total magnetisation
3.6013
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

Mn3Ir Ce2MnIr3 Mn

Computed at

2024-09-13 13:41:13.218520

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: agm034116077).

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 agm034116077
data_agm034116077
_cell_length_a     5.16655
_cell_length_b     5.16655
_cell_length_c     4.10892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.26151
_cell_volume       98.35985
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.16264 0.83736 0.00000 1.00000
  Mn2 Mn 0.83736 0.16264 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
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