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MgZnPH

Alexandria ALEX

Alex-ID: agm005208568 · Space group: Amm2 (#38)

Basic Information

Formula
MgZnPH
Alex-ID
agm005208568
Elements
4
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
70.08
ų
Cell a
4.0547
Å
Cell b
3.9951
Å
Cell c
5.0204
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnPH
Mg
1.00 · 25.0%
Zn
1.00 · 25.0%
P
1.00 · 25.0%
H
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-0.1931
eV/atom
Corrected total energy
-12.2948
eV
Raw total energy
-12.2948
eV

Electronic Structure

Indirect band gap
1.2709
eV
Direct band gap
2.0133
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_13_spg156

Decomposition

MgH6 Mg(ZnP)2 Mg3P2 Zn

Computed at

2022-07-10 12:38:13.366159

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: agm005208568).

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 agm005208568
data_agm005208568
_cell_length_a     4.05465
_cell_length_b     3.99510
_cell_length_c     5.02040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.49437
_cell_volume       70.07536
_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 0.85734 0.71468 0.00000 1.00000
  Zn1 Zn 0.16392 0.32783 0.50000 1.00000
  P1 P 0.82664 0.65328 0.50000 1.00000
  H1 H 0.16446 0.32893 0.00000 1.00000
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