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Mg3TeP2Pb3O14

Alexandria ALEX

Alex-ID: agm010832149 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Mg3TeP2Pb3O14
Alex-ID
agm010832149
Elements
5
Sites
23
Space group
P321 (#150)
Crystal system
trigonal
Volume
332.40
ų
Cell a
8.5263
Å
Cell b
8.5263
Å
Cell c
5.2797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3TeP2Pb3O14
Mg
3.00 · 13.0%
Te
1.00 · 4.3%
P
2.00 · 8.7%
Pb
3.00 · 13.0%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4473
eV/atom
Corrected total energy
-155.5733
eV
Raw total energy
-145.7412
eV

Electronic Structure

Indirect band gap
3.4765
eV
Direct band gap
3.6636
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3E14_0_spg150

Decomposition

Mg3TeP2Pb3O14

Computed at

2024-04-08 13:58:39

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: agm010832149).

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 agm010832149
data_agm010832149
_cell_length_a     8.52631
_cell_length_b     8.52631
_cell_length_c     5.27973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       332.40315
_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 0.25134 0.25134 0.50000 1.00000
  Mg2 Mg 0.00000 0.74866 0.50000 1.00000
  Mg3 Mg 0.74866 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  P1 P 0.33333 0.66667 0.45111 1.00000
  P2 P 0.66667 0.33333 0.54889 1.00000
  Pb1 Pb 0.40207 0.00000 0.00000 1.00000
  Pb2 Pb 0.59793 0.59793 0.00000 1.00000
  Pb3 Pb 0.00000 0.40207 0.00000 1.00000
  O1 O 0.21288 0.08676 0.21615 1.00000
  O2 O 0.87388 0.78712 0.21615 1.00000
  O3 O 0.91324 0.12612 0.21615 1.00000
  O4 O 0.12612 0.91324 0.78385 1.00000
  O5 O 0.78712 0.87388 0.78385 1.00000
  O6 O 0.08676 0.21288 0.78385 1.00000
  O7 O 0.33333 0.66667 0.74338 1.00000
  O8 O 0.66667 0.33333 0.25662 1.00000
  O9 O 0.19040 0.71219 0.34089 1.00000
  O10 O 0.52179 0.80960 0.34089 1.00000
  O11 O 0.28781 0.47821 0.34089 1.00000
  O12 O 0.47821 0.28781 0.65911 1.00000
  O13 O 0.80960 0.52179 0.65911 1.00000
  O14 O 0.71219 0.19040 0.65911 1.00000
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