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Ce4MgIn3

Alexandria ALEX

Alex-ID: agm017251547 · Space group: I4/mcm (#140)

Basic Information

Formula
Ce4MgIn3
Alex-ID
agm017251547
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
442.98
ų
Cell a
9.0803
Å
Cell b
9.0803
Å
Cell c
9.0803
Å
α angle
96.35
°
β angle
96.35
°
γ angle
141.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4MgIn3
Ce
8.00 · 50.0%
Mg
2.00 · 12.5%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.2727
eV/atom
Corrected total energy
-71.6414
eV
Raw total energy
-71.6414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.0400
Total magnetisation
7.5438
μB

Additional Information

Prototype ID

AB3C4_766_spg1

Decomposition

CeMgIn Ce2In CeIn

Computed at

2025-01-02 17:16:08

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: agm017251547).

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 agm017251547
data_agm017251547
_cell_length_a     9.08035
_cell_length_b     9.08035
_cell_length_c     9.08035
_cell_angle_alpha  96.35287
_cell_angle_beta   96.35287
_cell_angle_gamma  141.14145
_cell_volume       442.98401
_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 0.26642 0.59750 0.86392 1.00000
  Ce2 Ce 0.73358 0.40250 0.13608 1.00000
  Ce3 Ce 0.40250 0.26642 0.66892 1.00000
  Ce4 Ce 0.76642 0.90250 0.66892 1.00000
  Ce5 Ce 0.59750 0.73358 0.33108 1.00000
  Ce6 Ce 0.23358 0.09750 0.33108 1.00000
  Ce7 Ce 0.90250 0.23358 0.13608 1.00000
  Ce8 Ce 0.09750 0.76642 0.86392 1.00000
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  In1 In 0.25000 0.25000 0.00000 1.00000
  In2 In 0.75000 0.75000 0.00000 1.00000
  In3 In 0.85023 0.64977 0.50000 1.00000
  In4 In 0.14977 0.35023 0.50000 1.00000
  In5 In 0.35023 0.85023 0.20047 1.00000
  In6 In 0.64977 0.14977 0.79953 1.00000
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