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CaMg2Zn

Alexandria ALEX

Alex-ID: agm005492293 · Space group: Cmcm (#63)

Basic Information

Formula
CaMg2Zn
Alex-ID
agm005492293
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.75
ų
Cell a
10.9927
Å
Cell b
10.9927
Å
Cell c
5.2725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg2Zn
Ca
2.00 · 25.0%
Mg
4.00 · 50.0%
Zn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-0.0256
eV/atom
Corrected total energy
-13.1441
eV
Raw total energy
-13.1441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0610
eV
DOS at Fermi level
5.6295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1006_spg63

Decomposition

CaMg2Zn

Computed at

2023-03-19 01:08:55.525510

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: agm005492293).

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 agm005492293
data_agm005492293
_cell_length_a     10.99268
_cell_length_b     10.99268
_cell_length_c     5.27253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.25469
_cell_volume       204.74852
_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 0.37266 0.62734 0.75000 1.00000
  Ca2 Ca 0.62734 0.37266 0.25000 1.00000
  Mg1 Mg 0.53584 0.46416 0.75000 1.00000
  Mg2 Mg 0.46416 0.53584 0.25000 1.00000
  Mg3 Mg 0.74000 0.26000 0.75000 1.00000
  Mg4 Mg 0.26000 0.74000 0.25000 1.00000
  Zn1 Zn 0.14152 0.85848 0.75000 1.00000
  Zn2 Zn 0.85848 0.14152 0.25000 1.00000
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