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TiPb2Se2ClO7F

Alexandria ALEX

Alex-ID: agm005273197 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
TiPb2Se2ClO7F
Alex-ID
agm005273197
Elements
6
Sites
28
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
473.46
ų
Cell a
5.4544
Å
Cell b
8.5232
Å
Cell c
10.9845
Å
α angle
68.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiPb2Se2ClO7F
Ti
2.00 · 7.1%
Pb
4.00 · 14.3%
Se
4.00 · 14.3%
Cl
2.00 · 7.1%
O
14.00 · 50.0%
F
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0035
eV/atom
Corrected total energy
-175.4482
eV
Raw total energy
-165.6162
eV

Electronic Structure

Indirect band gap
2.4079
eV
Direct band gap
2.4454
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E2F7_9_spg4

Decomposition

TiPb2Se2ClO7F

Computed at

2023-05-12 03:42:40.166324

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: agm005273197).

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 agm005273197
data_agm005273197
_cell_length_a     5.45435
_cell_length_b     8.52321
_cell_length_c     10.98455
_cell_angle_alpha  67.99717
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       473.46261
_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
  Ti1 Ti 0.01711 0.35001 0.04370 1.00000
  Ti2 Ti 0.51711 0.64999 0.95630 1.00000
  Pb1 Pb 0.56303 0.16258 0.80851 1.00000
  Pb2 Pb 0.06303 0.83742 0.19149 1.00000
  Pb3 Pb 0.52136 0.70159 0.50113 1.00000
  Pb4 Pb 0.02136 0.29841 0.49887 1.00000
  Se1 Se 0.01998 0.87143 0.80955 1.00000
  Se2 Se 0.51998 0.12857 0.19045 1.00000
  Se3 Se 0.01340 0.48981 0.72364 1.00000
  Se4 Se 0.51340 0.51019 0.27636 1.00000
  Cl1 Cl 0.50123 0.13786 0.54633 1.00000
  Cl2 Cl 0.00123 0.86214 0.45367 1.00000
  O1 O 0.79918 0.83060 0.93389 1.00000
  O2 O 0.29918 0.16940 0.06611 1.00000
  O3 O 0.29340 0.87667 0.89064 1.00000
  O4 O 0.79340 0.12333 0.10936 1.00000
  O5 O 0.96675 0.08488 0.73309 1.00000
  O6 O 0.46675 0.91512 0.26691 1.00000
  O7 O 0.78853 0.44065 0.63078 1.00000
  O8 O 0.28853 0.55935 0.36922 1.00000
  O9 O 0.26375 0.41775 0.66503 1.00000
  O10 O 0.76375 0.58225 0.33497 1.00000
  O11 O 0.94551 0.32414 0.87251 1.00000
  O12 O 0.44551 0.67586 0.12749 1.00000
  O13 O 0.22419 0.52665 0.96411 1.00000
  O14 O 0.72419 0.47335 0.03589 1.00000
  F1 F 0.07973 0.32070 0.22164 1.00000
  F2 F 0.57973 0.67930 0.77836 1.00000
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