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MgTi2Zn2(PO5)2

Alexandria ALEX

Alex-ID: agm005255772 · Space group: P1 (#1)

Basic Information

Formula
MgTi2Zn2(PO5)2
Alex-ID
agm005255772
Elements
5
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
219.57
ų
Cell a
5.6975
Å
Cell b
7.1021
Å
Cell c
6.1377
Å
α angle
113.87
°
β angle
100.72
°
γ angle
94.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi2Zn2(PO5)2
Mg
1.00 · 5.9%
Ti
2.00 · 11.8%
Zn
2.00 · 11.8%
P
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.2046
eV/atom
Formation energy
-2.5829
eV/atom
Corrected total energy
-124.2516
eV
Raw total energy
-117.2287
eV

Electronic Structure

Indirect band gap
0.3429
eV
Direct band gap
0.3611
eV
DOS at Fermi level
0.4087
Total magnetisation
2.0018
μB

Additional Information

Prototype ID

AB2C2D2E10_36_spg1

Decomposition

MgZn2(PO4)2 Zn3P2 Mg3(PO4)2 TiO2

Computed at

2023-05-07 14:16:20.539625

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: agm005255772).

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 agm005255772
data_agm005255772
_cell_length_a     5.69751
_cell_length_b     7.10211
_cell_length_c     6.13773
_cell_angle_alpha  113.87430
_cell_angle_beta   100.72432
_cell_angle_gamma  94.85883
_cell_volume       219.57442
_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 0.64817 0.22175 0.23625 1.00000
  Ti1 Ti 0.45401 0.90924 0.57048 1.00000
  Ti2 Ti 0.39804 0.76886 0.01541 1.00000
  Zn1 Zn 0.19721 0.25654 0.62667 1.00000
  Zn2 Zn 0.96296 0.90515 0.45458 1.00000
  P1 P 0.82549 0.62517 0.73590 1.00000
  P2 P 0.16813 0.42800 0.20503 1.00000
  O1 O 0.61652 0.59659 0.85489 1.00000
  O2 O 0.74080 0.73815 0.56934 1.00000
  O3 O 0.28280 0.46326 0.00651 1.00000
  O4 O 0.33838 0.32166 0.33111 1.00000
  O5 O 0.17877 0.65657 0.40777 1.00000
  O6 O 0.90935 0.30775 0.09760 1.00000
  O7 O 0.88079 0.40884 0.58069 1.00000
  O8 O 0.04863 0.76844 0.94170 1.00000
  O9 O 0.60743 0.96206 0.32899 1.00000
  O10 O 0.46842 0.98178 0.90214 1.00000
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