Navigation

HEAS Data Platform · Materials Science Database

Ca2MgZn2

Alexandria ALEX

Alex-ID: agm005508095 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2MgZn2
Alex-ID
agm005508095
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
268.41
ų
Cell a
5.9452
Å
Cell b
5.9452
Å
Cell c
7.7826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgZn2
Ca
4.00 · 40.0%
Mg
2.00 · 20.0%
Zn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-0.1240
eV/atom
Corrected total energy
-17.5499
eV
Raw total energy
-17.5499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
5.3449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_76_spg63

Decomposition

CaMgZn CaZn

Computed at

2023-03-20 07:18:55.605235

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: agm005508095).

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 agm005508095
data_agm005508095
_cell_length_a     5.94518
_cell_length_b     5.94518
_cell_length_c     7.78260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.64380
_cell_volume       268.40608
_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 0.80089 0.19911 0.00000 1.00000
  Ca2 Ca 0.19911 0.80089 0.50000 1.00000
  Ca3 Ca 0.19911 0.80089 0.00000 1.00000
  Ca4 Ca 0.80089 0.19911 0.50000 1.00000
  Mg1 Mg 0.31583 0.31583 0.25000 1.00000
  Mg2 Mg 0.68417 0.68417 0.75000 1.00000
  Zn1 Zn 0.33184 0.33184 0.59447 1.00000
  Zn2 Zn 0.66816 0.66816 0.09447 1.00000
  Zn3 Zn 0.33184 0.33184 0.90553 1.00000
  Zn4 Zn 0.66816 0.66816 0.40553 1.00000
Get direct link