Navigation

HEAS Data Platform · Materials Science Database

Ce2MgIn

Alexandria ALEX

Alex-ID: agm005649397 · Space group: Pmmn (#59)

Basic Information

Formula
Ce2MgIn
Alex-ID
agm005649397
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
199.38
ų
Cell a
5.1815
Å
Cell b
6.0689
Å
Cell c
6.3402
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgIn
Ce
4.00 · 50.0%
Mg
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.2046
eV/atom
Corrected total energy
-34.1006
eV
Raw total energy
-34.1006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.7149
Total magnetisation
1.9243
μB

Additional Information

Prototype ID

ABC2_7434_spg59

Decomposition

CeMgIn Ce

Computed at

2023-07-14 16:11:23.111323

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: agm005649397).

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 agm005649397
data_agm005649397
_cell_length_a     5.18154
_cell_length_b     6.06890
_cell_length_c     6.34024
_cell_angle_alpha  90.02362
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.37694
_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 0.75000 0.11850 0.01840 1.00000
  Ce2 Ce 0.25000 0.88150 0.98159 1.00000
  Ce3 Ce 0.75000 0.11875 0.48156 1.00000
  Ce4 Ce 0.25000 0.88125 0.51844 1.00000
  Mg1 Mg 0.75000 0.63111 0.24952 1.00000
  Mg2 Mg 0.25000 0.36889 0.75048 1.00000
  In1 In 0.75000 0.63268 0.74974 1.00000
  In2 In 0.25000 0.36732 0.25026 1.00000
Get direct link