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Ca4Mg3In2

Alexandria ALEX

Alex-ID: agm005640124 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca4Mg3In2
Alex-ID
agm005640124
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
263.46
ų
Cell a
5.4389
Å
Cell b
5.4405
Å
Cell c
10.2801
Å
α angle
90.02
°
β angle
90.00
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Mg3In2
Ca
4.00 · 44.4%
Mg
3.00 · 33.3%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.2340
eV/atom
Corrected total energy
-20.4371
eV
Raw total energy
-20.4371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.0088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Ca4MgIn3 Ca2MgIn CaMg2

Computed at

2023-06-27 10:01:53.336028

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: agm005640124).

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 agm005640124
data_agm005640124
_cell_length_a     5.43889
_cell_length_b     5.44054
_cell_length_c     10.28009
_cell_angle_alpha  90.02380
_cell_angle_beta   89.99990
_cell_angle_gamma  60.00964
_cell_volume       263.46474
_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 0.66701 0.66600 0.87806 1.00000
  Ca2 Ca 0.99956 0.00086 0.32504 1.00000
  Ca3 Ca 0.00044 0.99914 0.67496 1.00000
  Ca4 Ca 0.33299 0.33400 0.12194 1.00000
  Mg1 Mg 0.33331 0.33337 0.50143 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.66669 0.66663 0.49857 1.00000
  In1 In 0.33389 0.33227 0.80155 1.00000
  In2 In 0.66611 0.66773 0.19845 1.00000
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