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Ca3Mg7In4

Alexandria ALEX

Alex-ID: agm005705057 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Mg7In4
Alex-ID
agm005705057
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.16
ų
Cell a
4.7826
Å
Cell b
9.0313
Å
Cell c
9.4466
Å
α angle
72.87
°
β angle
75.34
°
γ angle
74.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Mg7In4
Ca
3.00 · 21.4%
Mg
7.00 · 50.0%
In
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.2200
eV/atom
Corrected total energy
-31.3264
eV
Raw total energy
-31.3264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
6.7497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Mg3In CaMgIn Mg

Computed at

2023-07-01 11:05:26.009155

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: agm005705057).

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 agm005705057
data_agm005705057
_cell_length_a     4.78256
_cell_length_b     9.03126
_cell_length_c     9.44658
_cell_angle_alpha  72.87495
_cell_angle_beta   75.33676
_cell_angle_gamma  74.64622
_cell_volume       369.15948
_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
  Ca1 Ca 0.29956 0.19114 0.20974 1.00000
  Ca2 Ca 0.70044 0.80886 0.79026 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.32771 0.83199 0.51260 1.00000
  Mg2 Mg 0.49031 0.20343 0.81595 1.00000
  Mg3 Mg 0.84194 0.39197 0.92414 1.00000
  Mg4 Mg 0.67229 0.16801 0.48740 1.00000
  Mg5 Mg 0.15806 0.60803 0.07586 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50969 0.79657 0.18405 1.00000
  In1 In 0.65710 0.44824 0.23755 1.00000
  In2 In 0.34290 0.55176 0.76245 1.00000
  In3 In 0.88314 0.90404 0.32967 1.00000
  In4 In 0.11685 0.09596 0.67033 1.00000
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