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Ag4PHSe2

Alexandria ALEX

Alex-ID: agm007456812 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Ag4PHSe2
Alex-ID
agm007456812
Elements
4
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
340.53
ų
Cell a
16.7429
Å
Cell b
4.1461
Å
Cell c
4.9055
Å
α angle
89.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4PHSe2
Ag
8.00 · 50.0%
P
2.00 · 12.5%
H
2.00 · 12.5%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1713
eV/atom
Formation energy
0.0899
eV/atom
Corrected total energy
-52.6328
eV
Raw total energy
-52.6328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
6.2670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1119_spg4

Decomposition

Ag2Se PH3 Ag7PSe6 Ag3P11

Computed at

2024-06-24 12:08:24.087852

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: agm007456812).

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 agm007456812
data_agm007456812
_cell_length_a     16.74293
_cell_length_b     4.14609
_cell_length_c     4.90549
_cell_angle_alpha  89.90347
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.52784
_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
  Ag1 Ag 0.15537 0.99681 0.14253 1.00000
  Ag2 Ag 0.65537 0.00319 0.85747 1.00000
  Ag3 Ag 0.84463 0.00319 0.85747 1.00000
  Ag4 Ag 0.34463 0.99681 0.14253 1.00000
  Ag5 Ag 0.50000 0.50000 0.50000 1.00000
  Ag6 Ag 0.00000 0.50000 0.50000 1.00000
  Ag7 Ag 0.75000 0.00449 0.37698 1.00000
  Ag8 Ag 0.25000 0.99551 0.62302 1.00000
  P1 P 0.75000 0.50255 0.92865 1.00000
  P2 P 0.25000 0.49745 0.07135 1.00000
  H1 H 0.75000 0.50399 0.22678 1.00000
  H2 H 0.25000 0.49601 0.77322 1.00000
  Se1 Se 0.58797 0.00088 0.35625 1.00000
  Se2 Se 0.08797 0.99912 0.64375 1.00000
  Se3 Se 0.41203 0.99912 0.64375 1.00000
  Se4 Se 0.91203 0.00088 0.35625 1.00000
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