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Ca2Mg3Zn

Alexandria ALEX

Alex-ID: agm015601649 · Space group: Pmm2 (#25)

Basic Information

Formula
Ca2Mg3Zn
Alex-ID
agm015601649
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
162.81
ų
Cell a
3.6177
Å
Cell b
5.0945
Å
Cell c
8.8338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg3Zn
Ca
2.00 · 33.3%
Mg
3.00 · 50.0%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.0766
eV/atom
Corrected total energy
-10.5259
eV
Raw total energy
-10.5259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.6605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_779_spg115

Decomposition

CaMgZn CaMg2

Computed at

2025-04-14 02:58:35

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: agm015601649).

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 agm015601649
data_agm015601649
_cell_length_a     3.61770
_cell_length_b     5.09449
_cell_length_c     8.83376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.80934
_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 0.00000 0.50000 0.01831 1.00000
  Ca2 Ca 0.00000 0.00000 0.48664 1.00000
  Mg1 Mg 0.50000 0.00000 0.83283 1.00000
  Mg2 Mg 0.50000 0.00000 0.17373 1.00000
  Mg3 Mg 0.50000 0.50000 0.65576 1.00000
  Zn1 Zn 0.50000 0.50000 0.33273 1.00000
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