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PrNpNi4(B2C)2

Alexandria ALEX

Alex-ID: agm010368933 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrNpNi4(B2C)2
Alex-ID
agm010368933
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
134.26
ų
Cell a
3.6222
Å
Cell b
3.6222
Å
Cell c
10.2325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNpNi4(B2C)2
Pr
1.00 · 8.3%
Np
1.00 · 8.3%
Ni
4.00 · 33.3%
B
4.00 · 33.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.3553
eV/atom
Corrected total energy
-90.2815
eV
Raw total energy
-90.2815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5252
Total magnetisation
4.3574
μB

Additional Information

Prototype ID

ABC2D4E4_14_spg123

Decomposition

PrNp4Ni10(B2C)5 PrNi2B2C

Computed at

2024-08-25 11:22:00.476297

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: agm010368933).

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 agm010368933
data_agm010368933
_cell_length_a     3.62222
_cell_length_b     3.62222
_cell_length_c     10.23254
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.25582
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.25215 1.00000
  Ni2 Ni 0.00000 0.50000 0.74785 1.00000
  Ni3 Ni 0.00000 0.50000 0.25215 1.00000
  Ni4 Ni 0.50000 0.00000 0.74785 1.00000
  B1 B 0.00000 0.00000 0.35284 1.00000
  B2 B 0.50000 0.50000 0.85365 1.00000
  B3 B 0.50000 0.50000 0.14635 1.00000
  B4 B 0.00000 0.00000 0.64716 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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