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ThNi5P2

Alexandria ALEX

Alex-ID: agm003476136 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
ThNi5P2
Alex-ID
agm003476136
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
108.81
ų
Cell a
3.7794
Å
Cell b
5.8275
Å
Cell c
5.8275
Å
α angle
66.94
°
β angle
71.08
°
γ angle
71.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNi5P2
Th
1.00 · 12.5%
Ni
5.00 · 62.5%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.7145
eV/atom
Corrected total energy
-52.8776
eV
Raw total energy
-52.8776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
7.8215
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_581_spg71

Decomposition

Th2Ni12P5 ThNi5 Th8Ni18P11

Computed at

2022-02-22 19:37:43.935298

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: agm003476136).

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 agm003476136
data_agm003476136
_cell_length_a     3.77939
_cell_length_b     5.82754
_cell_length_c     5.82754
_cell_angle_alpha  66.94399
_cell_angle_beta   71.07869
_cell_angle_gamma  71.07869
_cell_volume       108.80819
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.65267 0.53730 0.15737 1.00000
  Ni3 Ni 0.34733 0.46270 0.84263 1.00000
  Ni4 Ni 0.34733 0.84263 0.46270 1.00000
  Ni5 Ni 0.65267 0.15737 0.53730 1.00000
  P1 P 0.75879 0.74121 0.74121 1.00000
  P2 P 0.24121 0.25879 0.25879 1.00000
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