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MgAsO

Alexandria ALEX

Alex-ID: agm002117202 · Space group: Cmme (#67)

Basic Information

Formula
MgAsO
Alex-ID
agm002117202
Elements
3
Sites
12
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
185.67
ų
Cell a
10.0620
Å
Cell b
4.3971
Å
Cell c
4.1965
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAsO
Mg
4.00 · 33.3%
As
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3363
eV/atom
Formation energy
-1.7028
eV/atom
Corrected total energy
-65.2430
eV
Raw total energy
-62.4338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5951_spg129

Decomposition

As MgO

Computed at

2021-11-12 15:49:20.556892

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: agm002117202).

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 agm002117202
data_agm002117202
_cell_length_a     10.06200
_cell_length_b     4.39707
_cell_length_c     4.19647
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.66593
_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 0.10299 0.25000 0.27790 1.00000
  Mg2 Mg 0.89701 0.75000 0.27790 1.00000
  Mg3 Mg 0.10299 0.75000 0.77790 1.00000
  Mg4 Mg 0.89701 0.25000 0.77790 1.00000
  As1 As 0.57030 0.25000 0.78746 1.00000
  As2 As 0.42970 0.75000 0.78746 1.00000
  As3 As 0.57030 0.75000 0.28746 1.00000
  As4 As 0.42970 0.25000 0.28746 1.00000
  O1 O 0.89218 0.25000 0.27791 1.00000
  O2 O 0.10782 0.75000 0.27791 1.00000
  O3 O 0.89218 0.75000 0.77791 1.00000
  O4 O 0.10782 0.25000 0.77791 1.00000
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