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CaMgZn2

Alexandria ALEX

Alex-ID: agm005492225 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CaMgZn2
Alex-ID
agm005492225
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
183.24
ų
Cell a
4.0424
Å
Cell b
4.0424
Å
Cell c
11.2133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMgZn2
Ca
2.00 · 25.0%
Mg
2.00 · 25.0%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
-0.0291
eV/atom
Corrected total energy
-12.5393
eV
Raw total energy
-12.5393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
2.9645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_54_spg129

Decomposition

Ca3Mg2Zn9 CaZn2 CaMg2Zn

Computed at

2023-03-19 01:36:22.951297

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: agm005492225).

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 agm005492225
data_agm005492225
_cell_length_a     4.04239
_cell_length_b     4.04239
_cell_length_c     11.21331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.23563
_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 0.00000 0.19845 1.00000
  Ca2 Ca 0.00000 0.50000 0.80155 1.00000
  Mg1 Mg 0.50000 0.00000 0.66718 1.00000
  Mg2 Mg 0.00000 0.50000 0.33282 1.00000
  Zn1 Zn 0.50000 0.00000 0.92582 1.00000
  Zn2 Zn 0.00000 0.50000 0.07418 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Zn4 Zn 0.50000 0.50000 0.50000 1.00000
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