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CaMgZn

Alexandria ALEX

Alex-ID: agm069908895 · Space group: P2_1/m (#11)

Basic Information

Formula
CaMgZn
Alex-ID
agm069908895
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
447.86
ų
Cell a
7.6183
Å
Cell b
4.4402
Å
Cell c
13.2401
Å
α angle
90.00
°
β angle
89.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMgZn
Ca
6.00 · 33.3%
Mg
6.00 · 33.3%
Zn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.2038
eV/atom
Corrected total energy
-32.9185
eV
Raw total energy
-32.9185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
13.5019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_348_spg31

Decomposition

CaMgZn

Computed at

2025-02-24 23:43:55

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: agm069908895).

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 agm069908895
data_agm069908895
_cell_length_a     7.61831
_cell_length_b     4.44015
_cell_length_c     13.24010
_cell_angle_alpha  90.00000
_cell_angle_beta   89.77770
_cell_angle_gamma  90.00000
_cell_volume       447.86201
_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 0.52794 0.75000 0.12187 1.00000
  Ca2 Ca 0.97110 0.25000 0.78720 1.00000
  Ca3 Ca 0.02890 0.75000 0.21280 1.00000
  Ca4 Ca 0.65043 0.75000 0.41753 1.00000
  Ca5 Ca 0.47206 0.25000 0.87813 1.00000
  Ca6 Ca 0.34957 0.25000 0.58247 1.00000
  Mg1 Mg 0.99486 0.25000 0.41380 1.00000
  Mg2 Mg 0.85682 0.25000 0.03855 1.00000
  Mg3 Mg 0.64209 0.75000 0.70126 1.00000
  Mg4 Mg 0.14318 0.75000 0.96145 1.00000
  Mg5 Mg 0.35791 0.25000 0.29874 1.00000
  Mg6 Mg 0.00514 0.75000 0.58620 1.00000
  Zn1 Zn 0.76454 0.25000 0.58212 1.00000
  Zn2 Zn 0.26653 0.75000 0.75018 1.00000
  Zn3 Zn 0.76963 0.75000 0.91525 1.00000
  Zn4 Zn 0.23546 0.75000 0.41788 1.00000
  Zn5 Zn 0.23037 0.25000 0.08475 1.00000
  Zn6 Zn 0.73347 0.25000 0.24982 1.00000
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