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HfTe2Pb2ClO7F

Alexandria ALEX

Alex-ID: agm010337679 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
HfTe2Pb2ClO7F
Alex-ID
agm010337679
Elements
6
Sites
28
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
534.37
ų
Cell a
8.9224
Å
Cell b
5.6173
Å
Cell c
11.6847
Å
α angle
90.00
°
β angle
114.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTe2Pb2ClO7F
Hf
2.00 · 7.1%
Te
4.00 · 14.3%
Pb
4.00 · 14.3%
Cl
2.00 · 7.1%
O
14.00 · 50.0%
F
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-2.1935
eV/atom
Corrected total energy
-183.4890
eV
Raw total energy
-173.6569
eV

Electronic Structure

Indirect band gap
3.4037
eV
Direct band gap
3.5618
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E2F7_9_spg4

Decomposition

HfTe3O8 Te2Pb3(ClO3)2 PbF2 HfO2

Computed at

2024-12-20 06:26:11

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: agm010337679).

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 agm010337679
data_agm010337679
_cell_length_a     8.92241
_cell_length_b     5.61725
_cell_length_c     11.68468
_cell_angle_alpha  90.00000
_cell_angle_beta   114.15174
_cell_angle_gamma  90.00000
_cell_volume       534.36649
_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
  Hf1 Hf 0.15367 0.98435 0.54272 1.00000
  Hf2 Hf 0.84633 0.48435 0.45728 1.00000
  Te1 Te 0.62405 0.97415 0.30003 1.00000
  Te2 Te 0.37595 0.47415 0.69997 1.00000
  Te3 Te 0.98725 0.99228 0.21976 1.00000
  Te4 Te 0.01275 0.49228 0.78024 1.00000
  Pb1 Pb 0.31374 0.43145 0.29507 1.00000
  Pb2 Pb 0.68626 0.93145 0.70493 1.00000
  Pb3 Pb 0.81427 0.48099 0.97946 1.00000
  Pb4 Pb 0.18573 0.98099 0.02054 1.00000
  Cl1 Cl 0.34472 0.50893 0.05397 1.00000
  Cl2 Cl 0.65528 0.00893 0.94603 1.00000
  O1 O 0.68607 0.18647 0.43800 1.00000
  O2 O 0.31393 0.68647 0.56200 1.00000
  O3 O 0.61378 0.67744 0.37586 1.00000
  O4 O 0.38622 0.17744 0.62414 1.00000
  O5 O 0.39736 0.05039 0.23798 1.00000
  O6 O 0.60264 0.55039 0.76202 1.00000
  O7 O 0.05229 0.22758 0.12969 1.00000
  O8 O 0.94771 0.72758 0.87031 1.00000
  O9 O 0.08137 0.74519 0.15926 1.00000
  O10 O 0.91863 0.24519 0.84074 1.00000
  O11 O 0.16653 0.07750 0.37265 1.00000
  O12 O 0.83347 0.57750 0.62735 1.00000
  O13 O 0.95120 0.79466 0.43808 1.00000
  O14 O 0.04880 0.29466 0.56192 1.00000
  F1 F 0.16397 0.87238 0.71321 1.00000
  F2 F 0.83603 0.37238 0.28679 1.00000
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