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TbNi4(PH)2

Alexandria ALEX

Alex-ID: agm073029635 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
TbNi4(PH)2
Alex-ID
agm073029635
Elements
4
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
196.50
ų
Cell a
7.3161
Å
Cell b
7.3161
Å
Cell c
3.6712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNi4(PH)2
Tb
2.00 · 11.1%
Ni
8.00 · 44.4%
P
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.6279
eV/atom
Corrected total energy
-101.4356
eV
Raw total energy
-101.4356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_812_spg136

Decomposition

Tb6Ni20P13 Tb2Ni12P7 Tb(NiH3)2

Computed at

2024-10-28 21:51:37

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: agm073029635).

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 agm073029635
data_agm073029635
_cell_length_a     7.31606
_cell_length_b     7.31606
_cell_length_c     3.67120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.50004
_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 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.32382 0.08262 0.00000 1.00000
  Ni2 Ni 0.67618 0.91738 0.00000 1.00000
  Ni3 Ni 0.58262 0.17618 0.50000 1.00000
  Ni4 Ni 0.41738 0.82382 0.50000 1.00000
  Ni5 Ni 0.17618 0.58262 0.50000 1.00000
  Ni6 Ni 0.82382 0.41738 0.50000 1.00000
  Ni7 Ni 0.91738 0.67618 0.00000 1.00000
  Ni8 Ni 0.08262 0.32382 0.00000 1.00000
  P1 P 0.78185 0.21815 0.00000 1.00000
  P2 P 0.21815 0.78185 0.00000 1.00000
  P3 P 0.71815 0.71815 0.50000 1.00000
  P4 P 0.28185 0.28185 0.50000 1.00000
  H1 H 0.50000 0.00000 0.25000 1.00000
  H2 H 0.50000 0.00000 0.75000 1.00000
  H3 H 0.00000 0.50000 0.25000 1.00000
  H4 H 0.00000 0.50000 0.75000 1.00000
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