HfHg4(PCl3)2

Alexandria ALEX

Alex-ID: agm005267237 · Space group: Pbca (#61)

Alexandria Database API

Basic Information

Formula

HfHg4(PCl3)2

Alex-ID

agm005267237

Elements

Sites

104

Space group

Pbca (#61)

Crystal system

orthorhombic

Volume

2,986.77

Å³

Cell a

13.3655

Cell b

13.5736

Cell c

16.4634

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

HfHg4(PCl3)2

8.00 · 7.7%

32.00 · 30.8%

16.00 · 15.4%

48.00 · 46.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.1993

eV/atom

Corrected total energy

-360.8608

Raw total energy

-360.8608

Electronic Structure

Indirect band gap

2.1426

Direct band gap

2.1426

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D6_22_spg61

Decomposition

HfHg4(PCl3)2

Computed at

2023-05-05 01:33:30.021258

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: agm005267237).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005267237
data_agm005267237
_cell_length_a     13.36554
_cell_length_b     13.57363
_cell_length_c     16.46339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2986.76893
_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 0.30159 0.48660 0.11341 1.00000
  Hf2 Hf 0.80159 0.01340 0.88659 1.00000
  Hf3 Hf 0.69841 0.98660 0.38659 1.00000
  Hf4 Hf 0.19841 0.51340 0.61341 1.00000
  Hf5 Hf 0.69841 0.51340 0.88659 1.00000
  Hf6 Hf 0.19841 0.98660 0.11341 1.00000
  Hf7 Hf 0.30159 0.01340 0.61341 1.00000
  Hf8 Hf 0.80159 0.48660 0.38659 1.00000
  Hg1 Hg 0.23264 0.23489 0.87335 1.00000
  Hg2 Hg 0.73264 0.26511 0.12665 1.00000
  Hg3 Hg 0.76736 0.73489 0.62665 1.00000
  Hg4 Hg 0.26736 0.76511 0.37335 1.00000
  Hg5 Hg 0.76736 0.76511 0.12665 1.00000
  Hg6 Hg 0.26736 0.73489 0.87335 1.00000
  Hg7 Hg 0.23264 0.26511 0.37335 1.00000
  Hg8 Hg 0.73264 0.23489 0.62665 1.00000
  Hg9 Hg 0.48346 0.20650 0.99942 1.00000
  Hg10 Hg 0.98346 0.29350 0.00058 1.00000
  Hg11 Hg 0.51654 0.70650 0.50058 1.00000
  Hg12 Hg 0.01654 0.79350 0.49942 1.00000
  Hg13 Hg 0.51654 0.79350 0.00058 1.00000
  Hg14 Hg 0.01654 0.70650 0.99942 1.00000
  Hg15 Hg 0.48346 0.29350 0.49942 1.00000
  Hg16 Hg 0.98346 0.20650 0.50058 1.00000
  Hg17 Hg 0.47942 0.23967 0.74779 1.00000
  Hg18 Hg 0.97942 0.26033 0.25221 1.00000
  Hg19 Hg 0.52058 0.73967 0.75221 1.00000
  Hg20 Hg 0.02058 0.76033 0.24779 1.00000
  Hg21 Hg 0.52058 0.76033 0.25221 1.00000
  Hg22 Hg 0.02058 0.73967 0.74779 1.00000
  Hg23 Hg 0.47942 0.26033 0.24779 1.00000
  Hg24 Hg 0.97942 0.23967 0.75221 1.00000
  Hg25 Hg 0.40910 0.98894 0.85485 1.00000
  Hg26 Hg 0.90910 0.51106 0.14515 1.00000
  Hg27 Hg 0.59090 0.48894 0.64515 1.00000
  Hg28 Hg 0.09090 0.01106 0.35485 1.00000
  Hg29 Hg 0.59090 0.01106 0.14515 1.00000
  Hg30 Hg 0.09090 0.48894 0.85485 1.00000
  Hg31 Hg 0.40910 0.51106 0.35485 1.00000
  Hg32 Hg 0.90910 0.98894 0.64515 1.00000
  P1 P 0.40232 0.16907 0.86924 1.00000
  P2 P 0.90232 0.33093 0.13076 1.00000
  P3 P 0.59768 0.66907 0.63076 1.00000
  P4 P 0.09768 0.83093 0.36924 1.00000
  P5 P 0.59768 0.83093 0.13076 1.00000
  P6 P 0.09768 0.66907 0.86924 1.00000
  P7 P 0.40232 0.33093 0.36924 1.00000
  P8 P 0.90232 0.16907 0.63076 1.00000
  P9 P 0.06706 0.31008 0.86865 1.00000
  P10 P 0.56706 0.18992 0.13135 1.00000
  P11 P 0.93294 0.81008 0.63135 1.00000
  P12 P 0.43294 0.68992 0.36865 1.00000
  P13 P 0.93294 0.68992 0.13135 1.00000
  P14 P 0.43294 0.81008 0.86865 1.00000
  P15 P 0.06706 0.18992 0.36865 1.00000
  P16 P 0.56706 0.31008 0.63135 1.00000
  Cl1 Cl 0.12964 0.48909 0.05501 1.00000
  Cl2 Cl 0.62964 0.01091 0.94499 1.00000
  Cl3 Cl 0.87036 0.98909 0.44499 1.00000
  Cl4 Cl 0.37036 0.51091 0.55501 1.00000
  Cl5 Cl 0.87036 0.51091 0.94499 1.00000
  Cl6 Cl 0.37036 0.98909 0.05501 1.00000
  Cl7 Cl 0.12964 0.01091 0.55501 1.00000
  Cl8 Cl 0.62964 0.48909 0.44499 1.00000
  Cl9 Cl 0.35749 0.39734 0.99145 1.00000
  Cl10 Cl 0.85749 0.10266 0.00855 1.00000
  Cl11 Cl 0.64251 0.89734 0.50855 1.00000
  Cl12 Cl 0.14251 0.60266 0.49145 1.00000
  Cl13 Cl 0.64251 0.60266 0.00855 1.00000
  Cl14 Cl 0.14251 0.89734 0.99145 1.00000
  Cl15 Cl 0.35749 0.10266 0.49145 1.00000
  Cl16 Cl 0.85749 0.39734 0.50855 1.00000
  Cl17 Cl 0.47112 0.48544 0.17143 1.00000
  Cl18 Cl 0.97112 0.01456 0.82857 1.00000
  Cl19 Cl 0.52888 0.98544 0.32857 1.00000
  Cl20 Cl 0.02888 0.51456 0.67143 1.00000
  Cl21 Cl 0.52888 0.51456 0.82857 1.00000
  Cl22 Cl 0.02888 0.98544 0.17143 1.00000
  Cl23 Cl 0.47112 0.01456 0.67143 1.00000
  Cl24 Cl 0.97112 0.48544 0.32857 1.00000
  Cl25 Cl 0.23372 0.56795 0.23533 1.00000
  Cl26 Cl 0.73372 0.93205 0.76467 1.00000
  Cl27 Cl 0.76628 0.06795 0.26467 1.00000
  Cl28 Cl 0.26628 0.43205 0.73533 1.00000
  Cl29 Cl 0.76628 0.43205 0.76467 1.00000
  Cl30 Cl 0.26628 0.06795 0.23533 1.00000
  Cl31 Cl 0.23372 0.93205 0.73533 1.00000
  Cl32 Cl 0.73372 0.56795 0.26467 1.00000
  Cl33 Cl 0.26542 0.32734 0.17815 1.00000
  Cl34 Cl 0.76542 0.17266 0.82185 1.00000
  Cl35 Cl 0.73458 0.82734 0.32185 1.00000
  Cl36 Cl 0.23458 0.67266 0.67815 1.00000
  Cl37 Cl 0.73458 0.67266 0.82185 1.00000
  Cl38 Cl 0.23458 0.82734 0.17815 1.00000
  Cl39 Cl 0.26542 0.17266 0.67815 1.00000
  Cl40 Cl 0.76542 0.32734 0.32185 1.00000
  Cl41 Cl 0.33653 0.64419 0.04616 1.00000
  Cl42 Cl 0.83653 0.85581 0.95384 1.00000
  Cl43 Cl 0.66347 0.14419 0.45384 1.00000
  Cl44 Cl 0.16347 0.35581 0.54616 1.00000
  Cl45 Cl 0.66347 0.35581 0.95384 1.00000
  Cl46 Cl 0.16347 0.14419 0.04616 1.00000
  Cl47 Cl 0.33653 0.85581 0.54616 1.00000
  Cl48 Cl 0.83653 0.64419 0.45384 1.00000

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