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HEAS Data Platform · Materials Science Database

Ta3Ni7P4

Alexandria ALEX

Alex-ID: agm008538005 · Space group: C2/m (#12)

Basic Information

Formula
Ta3Ni7P4
Alex-ID
agm008538005
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.94
ų
Cell a
7.0941
Å
Cell b
7.0941
Å
Cell c
8.4492
Å
α angle
56.41
°
β angle
56.41
°
γ angle
29.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ni7P4
Ta
3.00 · 21.4%
Ni
7.00 · 50.0%
P
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.6210
eV/atom
Corrected total energy
-106.3781
eV
Raw total energy
-106.3780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_18_spg12

Decomposition

Ni12P5 Ni3P Ta5(NiP)4

Computed at

2024-04-23 17:55:21.372593

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: agm008538005).

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 agm008538005
data_agm008538005
_cell_length_a     7.09410
_cell_length_b     7.09410
_cell_length_c     8.44920
_cell_angle_alpha  56.40950
_cell_angle_beta   56.40950
_cell_angle_gamma  29.53929
_cell_volume       171.93507
_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 0.31858 0.31858 0.68159 1.00000
  Ta2 Ta 0.68142 0.68142 0.31841 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.31561 0.31561 0.01967 1.00000
  Ni2 Ni 0.48743 0.48743 0.29487 1.00000
  Ni3 Ni 0.83123 0.83123 0.42989 1.00000
  Ni4 Ni 0.68439 0.68439 0.98033 1.00000
  Ni5 Ni 0.16877 0.16877 0.57011 1.00000
  Ni6 Ni 0.00000 0.00000 0.50000 1.00000
  Ni7 Ni 0.51257 0.51257 0.70513 1.00000
  P1 P 0.65992 0.65992 0.74280 1.00000
  P2 P 0.34008 0.34008 0.25720 1.00000
  P3 P 0.89024 0.89024 0.82586 1.00000
  P4 P 0.10976 0.10976 0.17414 1.00000
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