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Ba3(HgP)4

Alexandria ALEX

Alex-ID: agm009983243 · Space group: P-1 (#2)

Basic Information

Formula
Ba3(HgP)4
Alex-ID
agm009983243
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
357.20
ų
Cell a
4.5059
Å
Cell b
4.7793
Å
Cell c
16.7364
Å
α angle
97.35
°
β angle
91.63
°
γ angle
91.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(HgP)4
Ba
3.00 · 27.3%
Hg
4.00 · 36.4%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.4696
eV/atom
Corrected total energy
-34.0167
eV
Raw total energy
-34.0167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1751
eV
DOS at Fermi level
2.7000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_77_spg2

Decomposition

Ba3P4 Hg

Computed at

2024-03-31 17:09:07

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: agm009983243).

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 agm009983243
data_agm009983243
_cell_length_a     4.50590
_cell_length_b     4.77930
_cell_length_c     16.73637
_cell_angle_alpha  97.35122
_cell_angle_beta   91.62899
_cell_angle_gamma  91.18871
_cell_volume       357.20293
_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
  Ba1 Ba 0.54470 0.18437 0.32499 1.00000
  Ba2 Ba 0.45530 0.81563 0.67501 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.21636 0.60451 0.16915 1.00000
  Hg2 Hg 0.19634 0.74081 0.46914 1.00000
  Hg3 Hg 0.80366 0.25919 0.53086 1.00000
  Hg4 Hg 0.78364 0.39549 0.83085 1.00000
  P1 P 0.58557 0.50670 0.06317 1.00000
  P2 P 0.41443 0.49330 0.93683 1.00000
  P3 P 0.97562 0.32047 0.69660 1.00000
  P4 P 0.02438 0.67953 0.30340 1.00000
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