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HEAS Data Platform · Materials Science Database

Ca5MgZn3

Alexandria ALEX

Alex-ID: agm072158809 · Space group: P6/mmm (#191)

Basic Information

Formula
Ca5MgZn3
Alex-ID
agm072158809
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
276.45
ų
Cell a
6.1036
Å
Cell b
6.1036
Å
Cell c
8.5686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5MgZn3
Ca
5.00 · 55.6%
Mg
1.00 · 11.1%
Zn
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
-0.0257
eV/atom
Corrected total energy
-15.6709
eV
Raw total energy
-15.6709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0889
eV
DOS at Fermi level
7.1359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

Ca5Zn3 CaMg2 CaZn

Computed at

2024-09-24 13:37:47.691319

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: agm072158809).

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 agm072158809
data_agm072158809
_cell_length_a     6.10363
_cell_length_b     6.10363
_cell_length_c     8.56864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       276.45175
_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 0.00000 0.50000 1.00000
  Ca2 Ca 0.66667 0.33333 0.79623 1.00000
  Ca3 Ca 0.33333 0.66667 0.20377 1.00000
  Ca4 Ca 0.33333 0.66667 0.79623 1.00000
  Ca5 Ca 0.66667 0.33333 0.20377 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
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