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Tb2InNi7P3

Alexandria ALEX

Alex-ID: agm020176264 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Tb2InNi7P3
Alex-ID
agm020176264
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
188.60
ų
Cell a
12.7810
Å
Cell b
12.7810
Å
Cell c
12.7810
Å
α angle
162.51
°
β angle
162.51
°
γ angle
24.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2InNi7P3
Tb
2.00 · 15.4%
In
1.00 · 7.7%
Ni
7.00 · 53.8%
P
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7639
eV/atom
Corrected total energy
-78.6823
eV
Raw total energy
-78.6823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
8.7243
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Tb2InNi7P3

Computed at

2024-09-30 11:28:20.632617

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: agm020176264).

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 agm020176264
data_agm020176264
_cell_length_a     12.78101
_cell_length_b     12.78101
_cell_length_c     12.78101
_cell_angle_alpha  162.50643
_cell_angle_beta   162.50643
_cell_angle_gamma  24.83769
_cell_volume       188.60287
_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 0.33592 0.33592 0.00000 1.00000
  Tb2 Tb 0.66408 0.66408 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.07337 0.57337 0.50000 1.00000
  Ni2 Ni 0.57266 0.07266 0.50000 1.00000
  Ni3 Ni 0.92734 0.42734 0.50000 1.00000
  Ni4 Ni 0.42663 0.92663 0.50000 1.00000
  Ni5 Ni 0.20969 0.20969 0.00000 1.00000
  Ni6 Ni 0.79031 0.79031 0.00000 1.00000
  Ni7 Ni 0.00000 0.00000 0.00000 1.00000
  P1 P 0.11874 0.11874 0.00000 1.00000
  P2 P 0.88126 0.88126 0.00000 1.00000
  P3 P 0.75000 0.25000 0.50000 1.00000
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