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Ce3Mg7In4

Alexandria ALEX

Alex-ID: agm005705090 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Mg7In4
Alex-ID
agm005705090
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.03
ų
Cell a
4.8260
Å
Cell b
9.0521
Å
Cell c
9.2055
Å
α angle
70.69
°
β angle
74.80
°
γ angle
74.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Mg7In4
Ce
3.00 · 21.4%
Mg
7.00 · 50.0%
In
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.1932
eV/atom
Corrected total energy
-42.7474
eV
Raw total energy
-42.7474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
23.5862
Total magnetisation
2.8760
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

CeMg3In2 CeMgIn Mg

Computed at

2023-06-29 18:52:26.616337

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: agm005705090).

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 agm005705090
data_agm005705090
_cell_length_a     4.82601
_cell_length_b     9.05211
_cell_length_c     9.20547
_cell_angle_alpha  70.68773
_cell_angle_beta   74.80368
_cell_angle_gamma  74.53986
_cell_volume       359.03198
_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 0.29276 0.19702 0.21746 1.00000
  Ce2 Ce 0.70724 0.80298 0.78254 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.33915 0.80926 0.51243 1.00000
  Mg2 Mg 0.49434 0.18560 0.82571 1.00000
  Mg3 Mg 0.84521 0.37723 0.93236 1.00000
  Mg4 Mg 0.66085 0.19074 0.48757 1.00000
  Mg5 Mg 0.15479 0.62277 0.06764 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50566 0.81440 0.17429 1.00000
  In1 In 0.64782 0.47028 0.23409 1.00000
  In2 In 0.35218 0.52972 0.76591 1.00000
  In3 In 0.86836 0.91734 0.34594 1.00000
  In4 In 0.13164 0.08266 0.65406 1.00000
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