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Ta3Ag3P4

Alexandria ALEX

Alex-ID: agm008459151 · Space group: I-43d (#220)

Basic Information

Formula
Ta3Ag3P4
Alex-ID
agm008459151
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
390.31
ų
Cell a
7.9740
Å
Cell b
7.9740
Å
Cell c
7.9740
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ag3P4
Ta
6.00 · 30.0%
Ag
6.00 · 30.0%
P
8.00 · 40.0%

Energy & Stability

Energy above hull
0.7338
eV/atom
Formation energy
0.1558
eV/atom
Corrected total energy
-128.3859
eV
Raw total energy
-128.3859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6899
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

TaP2 Ag TaP

Computed at

2024-07-13 02:38:38.650935

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: agm008459151).

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 agm008459151
data_agm008459151
_cell_length_a     7.97403
_cell_length_b     7.97403
_cell_length_c     7.97403
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       390.31228
_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
  Ta1 Ta 0.12500 0.87500 0.25000 1.00000
  Ta2 Ta 0.37500 0.62500 0.75000 1.00000
  Ta3 Ta 0.87500 0.25000 0.12500 1.00000
  Ta4 Ta 0.62500 0.75000 0.37500 1.00000
  Ta5 Ta 0.25000 0.12500 0.87500 1.00000
  Ta6 Ta 0.75000 0.37500 0.62500 1.00000
  Ag1 Ag 0.62500 0.37500 0.25000 1.00000
  Ag2 Ag 0.87500 0.12500 0.75000 1.00000
  Ag3 Ag 0.37500 0.25000 0.62500 1.00000
  Ag4 Ag 0.12500 0.75000 0.87500 1.00000
  Ag5 Ag 0.25000 0.62500 0.37500 1.00000
  Ag6 Ag 0.75000 0.87500 0.12500 1.00000
  P1 P 0.10954 0.10954 0.10954 1.00000
  P2 P 0.39046 0.50000 0.00000 1.00000
  P3 P 0.00000 0.39046 0.50000 1.00000
  P4 P 0.60954 0.60954 0.60954 1.00000
  P5 P 0.50000 0.00000 0.39046 1.00000
  P6 P 0.89046 0.50000 0.00000 1.00000
  P7 P 0.50000 0.00000 0.89046 1.00000
  P8 P 0.00000 0.89046 0.50000 1.00000
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