Tl2NiP4(HO2)8

Alexandria ALEX

Alex-ID: agm005243601 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Tl2NiP4(HO2)8

Alex-ID

agm005243601

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

387.97

Å³

Cell a

7.0931

Cell b

7.4948

Cell c

7.6988

α angle

81.91

β angle

73.23

γ angle

87.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl2NiP4(HO2)8

2.00 · 6.5%

1.00 · 3.2%

4.00 · 12.9%

8.00 · 25.8%

16.00 · 51.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.9692

eV/atom

Corrected total energy

-198.4500

Raw total energy

-185.0493

Electronic Structure

Indirect band gap

4.7112

Direct band gap

4.7407

DOS at Fermi level

0.0000

Total magnetisation

2.1008

μB

Additional Information

Prototype ID

AB2C4D8E16_2_spg2

Decomposition

Tl2NiP4(HO2)8

Computed at

2023-05-15 10:50:45.031264

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: agm005243601).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005243601
data_agm005243601
_cell_length_a     7.09306
_cell_length_b     7.49479
_cell_length_c     7.69878
_cell_angle_alpha  81.91385
_cell_angle_beta   73.23380
_cell_angle_gamma  87.23885
_cell_volume       387.96807
_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
  Tl1 Tl 0.87895 0.28052 0.20080 1.00000
  Tl2 Tl 0.12105 0.71948 0.79920 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  P1 P 0.25594 0.80112 0.25376 1.00000
  P2 P 0.74406 0.19888 0.74624 1.00000
  P3 P 0.66488 0.73720 0.25848 1.00000
  P4 P 0.33512 0.26280 0.74152 1.00000
  H1 H 0.94251 0.73460 0.41585 1.00000
  H2 H 0.05749 0.26540 0.58415 1.00000
  H3 H 0.73997 0.96085 0.02654 1.00000
  H4 H 0.26003 0.03915 0.97346 1.00000
  H5 H 0.37415 0.31587 0.34953 1.00000
  H6 H 0.62585 0.68413 0.65047 1.00000
  H7 H 0.38373 0.18076 0.20498 1.00000
  H8 H 0.61627 0.81924 0.79502 1.00000
  O1 O 0.27078 0.99555 0.15999 1.00000
  O2 O 0.72922 0.00445 0.84001 1.00000
  O3 O 0.07609 0.77544 0.42965 1.00000
  O4 O 0.92391 0.22456 0.57035 1.00000
  O5 O 0.26517 0.65949 0.12875 1.00000
  O6 O 0.73483 0.34051 0.87125 1.00000
  O7 O 0.43158 0.76875 0.35230 1.00000
  O8 O 0.56842 0.23125 0.64770 1.00000
  O9 O 0.74789 0.67752 0.41807 1.00000
  O10 O 0.25211 0.32248 0.58193 1.00000
  O11 O 0.75350 0.92609 0.16008 1.00000
  O12 O 0.24650 0.07391 0.83992 1.00000
  O13 O 0.68993 0.60649 0.11926 1.00000
  O14 O 0.31007 0.39351 0.88074 1.00000
  O15 O 0.44341 0.29190 0.22281 1.00000
  O16 O 0.55659 0.70810 0.77719 1.00000

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