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Ce6MnIn2

Alexandria ALEX

Alex-ID: agm005691922 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce6MnIn2
Alex-ID
agm005691922
Elements
3
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
467.08
ų
Cell a
6.8724
Å
Cell b
6.8777
Å
Cell c
9.8819
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6MnIn2
Ce
12.00 · 66.7%
Mn
2.00 · 11.1%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.1719
eV/atom
Corrected total energy
-103.7178
eV
Raw total energy
-103.7178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
44.2415
Total magnetisation
3.9162
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Ce2In Ce3MnIn Ce

Computed at

2023-07-08 21:54:01.941144

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: agm005691922).

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 agm005691922
data_agm005691922
_cell_length_a     6.87239
_cell_length_b     6.87769
_cell_length_c     9.88189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00202
_cell_angle_gamma  90.00000
_cell_volume       467.07957
_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 0.00006 0.99996 0.25870 1.00000
  Ce2 Ce 0.72427 0.72545 0.49997 1.00000
  Ce3 Ce 0.77566 0.77464 1.00000 1.00000
  Ce4 Ce 0.72434 0.27464 0.50000 1.00000
  Ce5 Ce 0.77573 0.22545 0.00003 1.00000
  Ce6 Ce 0.49994 0.49996 0.24130 1.00000
  Ce7 Ce 0.99994 0.00004 0.74130 1.00000
  Ce8 Ce 0.27573 0.27455 0.50003 1.00000
  Ce9 Ce 0.22434 0.22536 0.00000 1.00000
  Ce10 Ce 0.27566 0.72536 0.50000 1.00000
  Ce11 Ce 0.22427 0.77455 0.99997 1.00000
  Ce12 Ce 0.50006 0.50004 0.75870 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  In1 In 0.99999 0.50004 0.74960 1.00000
  In2 In 0.50001 0.00004 0.75040 1.00000
  In3 In 0.49999 0.99996 0.24960 1.00000
  In4 In 0.00001 0.49996 0.25040 1.00000
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