Navigation

HEAS Data Platform · Materials Science Database

MgTi3P6(PbO12)2

Alexandria ALEX

Alex-ID: agm010945758 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
MgTi3P6(PbO12)2
Alex-ID
agm010945758
Elements
5
Sites
36
Space group
R3 (#146)
Crystal system
trigonal
Volume
488.62
ų
Cell a
9.1253
Å
Cell b
9.1253
Å
Cell c
9.1253
Å
α angle
56.09
°
β angle
56.09
°
γ angle
56.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi3P6(PbO12)2
Mg
1.00 · 2.8%
Ti
3.00 · 8.3%
P
6.00 · 16.7%
Pb
2.00 · 5.6%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-2.8936
eV/atom
Corrected total energy
-288.3205
eV
Raw total energy
-271.4655
eV

Electronic Structure

Indirect band gap
2.4831
eV
Direct band gap
2.4960
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6E24_0_spg146

Decomposition

Mg3(PO4)2 TiP2PbO8 Ti4P6PbO24

Computed at

2024-12-11 11:23:34

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: agm010945758).

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 agm010945758
data_agm010945758
_cell_length_a     9.12530
_cell_length_b     9.12530
_cell_length_c     9.12530
_cell_angle_alpha  56.08690
_cell_angle_beta   56.08690
_cell_angle_gamma  56.08690
_cell_volume       488.62138
_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 0.84834 0.84834 0.84834 1.00000
  Ti1 Ti 0.14714 0.14714 0.14714 1.00000
  Ti2 Ti 0.35135 0.35135 0.35135 1.00000
  Ti3 Ti 0.65234 0.65234 0.65234 1.00000
  P1 P 0.53290 0.96284 0.25442 1.00000
  P2 P 0.96284 0.25442 0.53290 1.00000
  P3 P 0.25442 0.53290 0.96284 1.00000
  P4 P 0.74896 0.46453 0.04191 1.00000
  P5 P 0.04191 0.74896 0.46453 1.00000
  P6 P 0.46453 0.04191 0.74896 1.00000
  Pb1 Pb 0.99002 0.99002 0.99002 1.00000
  Pb2 Pb 0.50224 0.50224 0.50224 1.00000
  O1 O 0.30132 0.49264 0.12293 1.00000
  O2 O 0.49264 0.12293 0.30132 1.00000
  O3 O 0.93911 0.29424 0.04823 1.00000
  O4 O 0.12293 0.30132 0.49264 1.00000
  O5 O 0.74322 0.63817 0.03129 1.00000
  O6 O 0.58939 0.39905 0.22623 1.00000
  O7 O 0.04823 0.93911 0.29424 1.00000
  O8 O 0.22623 0.58939 0.39905 1.00000
  O9 O 0.36007 0.98982 0.23561 1.00000
  O10 O 0.39905 0.22623 0.58939 1.00000
  O11 O 0.70713 0.95533 0.07202 1.00000
  O12 O 0.98982 0.23561 0.36007 1.00000
  O13 O 0.03129 0.74322 0.63817 1.00000
  O14 O 0.29424 0.04823 0.93911 1.00000
  O15 O 0.57132 0.77545 0.42409 1.00000
  O16 O 0.63817 0.03129 0.74322 1.00000
  O17 O 0.77545 0.42409 0.57132 1.00000
  O18 O 0.95533 0.07202 0.70713 1.00000
  O19 O 0.42409 0.57132 0.77545 1.00000
  O20 O 0.23561 0.36007 0.98982 1.00000
  O21 O 0.86962 0.72051 0.49627 1.00000
  O22 O 0.07202 0.70713 0.95533 1.00000
  O23 O 0.49627 0.86962 0.72051 1.00000
  O24 O 0.72051 0.49627 0.86962 1.00000
Get direct link