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HEAS Data Platform · Materials Science Database

Tb3Ni7P4

Alexandria ALEX

Alex-ID: agm005699861 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ni7P4
Alex-ID
agm005699861
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.51
ų
Cell a
3.8121
Å
Cell b
7.5483
Å
Cell c
7.6822
Å
α angle
71.60
°
β angle
75.63
°
γ angle
75.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ni7P4
Tb
3.00 · 21.4%
Ni
7.00 · 50.0%
P
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.8880
eV/atom
Corrected total energy
-88.4551
eV
Raw total energy
-88.4551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4961
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

TbNi5 Tb8Ni18P11

Computed at

2023-06-29 17:10:10.531199

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: agm005699861).

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 agm005699861
data_agm005699861
_cell_length_a     3.81207
_cell_length_b     7.54832
_cell_length_c     7.68222
_cell_angle_alpha  71.59866
_cell_angle_beta   75.63431
_cell_angle_gamma  75.37386
_cell_volume       199.51047
_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
  Tb1 Tb 0.32018 0.18374 0.17591 1.00000
  Tb2 Tb 0.67982 0.81626 0.82409 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.30851 0.85884 0.52414 1.00000
  Ni2 Ni 0.49305 0.23238 0.78153 1.00000
  Ni3 Ni 0.83815 0.40599 0.91771 1.00000
  Ni4 Ni 0.69149 0.14116 0.47586 1.00000
  Ni5 Ni 0.16185 0.59401 0.08229 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.50695 0.76762 0.21847 1.00000
  P1 P 0.66154 0.45146 0.22546 1.00000
  P2 P 0.33846 0.54854 0.77454 1.00000
  P3 P 0.89079 0.89402 0.32439 1.00000
  P4 P 0.10921 0.10598 0.67561 1.00000
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