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MgZnAsO

Alexandria ALEX

Alex-ID: agm002300331 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
MgZnAsO
Alex-ID
agm002300331
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.87
ų
Cell a
3.5332
Å
Cell b
3.5332
Å
Cell c
13.0119
Å
α angle
82.07
°
β angle
82.07
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnAsO
Mg
2.00 · 25.0%
As
2.00 · 25.0%
Zn
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3445
eV/atom
Formation energy
-1.2580
eV/atom
Corrected total energy
-35.0254
eV
Raw total energy
-33.6208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
1.5152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1548_spg166

Decomposition

MgO Zn3As2 ZnAs2

Computed at

2023-03-26 14:23:52.258354

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: agm002300331).

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 agm002300331
data_agm002300331
_cell_length_a     3.53316
_cell_length_b     3.53316
_cell_length_c     13.01190
_cell_angle_alpha  82.06871
_cell_angle_beta   82.06879
_cell_angle_gamma  59.99906
_cell_volume       138.87032
_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
  Mg1 Mg 0.63939 0.63939 0.08031 1.00000
  Mg2 Mg 0.36061 0.36061 0.91969 1.00000
  As1 As 0.11032 0.11032 0.66647 1.00000
  As2 As 0.88968 0.88968 0.33353 1.00000
  Zn1 Zn 0.81328 0.81328 0.55928 1.00000
  Zn2 Zn 0.18672 0.18672 0.44072 1.00000
  O1 O 0.69534 0.69535 0.91552 1.00000
  O2 O 0.30466 0.30465 0.08448 1.00000
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