Navigation

HEAS Data Platform · Materials Science Database

CeMg2In3

Alexandria ALEX

Alex-ID: agm034986900 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CeMg2In3
Alex-ID
agm034986900
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
149.92
ų
Cell a
7.4542
Å
Cell b
7.4542
Å
Cell c
4.5459
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg2In3
Ce
1.00 · 16.7%
Mg
2.00 · 33.3%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.2261
eV/atom
Corrected total energy
-18.7886
eV
Raw total energy
-18.7886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.4628
Total magnetisation
0.8877
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

Ce2MgIn5 Mg3In

Computed at

2025-04-15 06:42:02

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: agm034986900).

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 agm034986900
data_agm034986900
_cell_length_a     7.45422
_cell_length_b     7.45422
_cell_length_c     4.54594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.59426
_cell_volume       149.91615
_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
  Mg1 Mg 0.82500 0.17500 0.00000 1.00000
  Mg2 Mg 0.17500 0.82500 0.00000 1.00000
  In1 In 0.33037 0.66963 0.50000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.66963 0.33037 0.50000 1.00000
Get direct link