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Ca4MgZn2

Alexandria ALEX

Alex-ID: agm005486156 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4MgZn2
Alex-ID
agm005486156
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
272.24
ų
Cell a
8.0801
Å
Cell b
8.0801
Å
Cell c
8.0801
Å
α angle
94.50
°
β angle
94.50
°
γ angle
147.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4MgZn2
Ca
4.00 · 57.1%
Mg
1.00 · 14.3%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3260
eV/atom
Formation energy
0.1535
eV/atom
Corrected total energy
-11.0850
eV
Raw total energy
-11.0850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_558_spg139

Decomposition

Ca5Zn3 CaMg2 Ca

Computed at

2023-03-17 23:43:04.267509

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: agm005486156).

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 agm005486156
data_agm005486156
_cell_length_a     8.08008
_cell_length_b     8.08008
_cell_length_c     8.08008
_cell_angle_alpha  94.49599
_cell_angle_beta   94.49599
_cell_angle_gamma  147.48186
_cell_volume       272.24024
_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 0.74885 0.24885 1.00000
  Ca2 Ca 0.50000 0.25115 0.75115 1.00000
  Ca3 Ca 0.74885 0.50000 0.24885 1.00000
  Ca4 Ca 0.25115 0.50000 0.75115 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
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