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TbNi2PN4

Alexandria ALEX

Alex-ID: agm024984510 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
TbNi2PN4
Alex-ID
agm024984510
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
82.49
ų
Cell a
4.7899
Å
Cell b
4.7899
Å
Cell c
4.7899
Å
α angle
115.01
°
β angle
115.01
°
γ angle
98.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNi2PN4
Tb
1.00 · 12.5%
Ni
2.00 · 25.0%
P
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7437
eV/atom
Corrected total energy
-59.3697
eV
Raw total energy
-59.3697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_10_spg23

Decomposition

TbNi2PN4

Computed at

2024-09-14 04:10:06.159667

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: agm024984510).

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 agm024984510
data_agm024984510
_cell_length_a     4.78985
_cell_length_b     4.78985
_cell_length_c     4.78985
_cell_angle_alpha  115.00647
_cell_angle_beta   115.00647
_cell_angle_gamma  98.89120
_cell_volume       82.49153
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  N1 N 0.47037 0.47037 0.62710 1.00000
  N2 N 0.84327 0.84327 0.37290 1.00000
  N3 N 0.15673 0.52963 0.00000 1.00000
  N4 N 0.52963 0.15673 0.00000 1.00000
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