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Ce5MgIn6

Alexandria ALEX

Alex-ID: agm006113618 · Space group: Immm (#71)

Basic Information

Formula
Ce5MgIn6
Alex-ID
agm006113618
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
320.37
ų
Cell a
4.7602
Å
Cell b
9.3807
Å
Cell c
8.8975
Å
α angle
121.81
°
β angle
105.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5MgIn6
Mg
1.00 · 8.3%
Ce
5.00 · 41.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.3084
eV/atom
Corrected total energy
-51.5832
eV
Raw total energy
-51.5832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
29.0979
Total magnetisation
5.2865
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Ce2MgIn3 CeIn

Computed at

2023-09-01 08:19:07.086054

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: agm006113618).

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 agm006113618
data_agm006113618
_cell_length_a     4.76023
_cell_length_b     9.38072
_cell_length_c     8.89748
_cell_angle_alpha  121.81175
_cell_angle_beta   105.56026
_cell_angle_gamma  89.99904
_cell_volume       320.36687
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.67022 0.16996 0.33991 1.00000
  Ce2 Ce 0.34242 0.34254 0.68507 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.65758 0.65746 0.31493 1.00000
  Ce5 Ce 0.32978 0.83004 0.66009 1.00000
  In1 In 0.83479 0.59071 0.66966 1.00000
  In2 In 0.83474 0.07898 0.66973 1.00000
  In3 In 0.49998 0.76312 1.00000 1.00000
  In4 In 0.50002 0.23688 0.00000 1.00000
  In5 In 0.16526 0.92102 0.33027 1.00000
  In6 In 0.16521 0.40929 0.33034 1.00000
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