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Ca12Mg4Te

Alexandria ALEX

Alex-ID: agm099697331 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ca12Mg4Te
Alex-ID
agm099697331
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
643.59
ų
Cell a
10.6436
Å
Cell b
10.6436
Å
Cell c
5.6811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca12Mg4Te
Ca
12.00 · 70.6%
Mg
4.00 · 23.5%
Te
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1429
eV/atom
Formation energy
-0.0916
eV/atom
Corrected total energy
-35.1012
eV
Raw total energy
-35.1012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

CaMg2 Ca CaTe

Computed at

2025-04-16 09:33:00

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: agm099697331).

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 agm099697331
data_agm099697331
_cell_length_a     10.64358
_cell_length_b     10.64358
_cell_length_c     5.68111
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       643.58958
_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 0.50000 0.21859 0.50000 1.00000
  Ca2 Ca 0.00000 0.24080 0.50000 1.00000
  Ca3 Ca 0.50000 0.78141 0.50000 1.00000
  Ca4 Ca 0.00000 0.75920 0.50000 1.00000
  Ca5 Ca 0.21859 0.50000 0.50000 1.00000
  Ca6 Ca 0.78141 0.50000 0.50000 1.00000
  Ca7 Ca 0.24080 0.00000 0.50000 1.00000
  Ca8 Ca 0.75920 0.00000 0.50000 1.00000
  Ca9 Ca 0.50000 0.50000 0.00000 1.00000
  Ca10 Ca 0.00000 0.50000 0.00000 1.00000
  Ca11 Ca 0.50000 0.00000 0.00000 1.00000
  Ca12 Ca 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.24412 0.24412 0.00000 1.00000
  Mg2 Mg 0.75588 0.24412 0.00000 1.00000
  Mg3 Mg 0.24412 0.75588 0.00000 1.00000
  Mg4 Mg 0.75588 0.75588 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
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