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Ce2PrNi6(B2C)3

Alexandria ALEX

Alex-ID: agm010886409 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2PrNi6(B2C)3
Alex-ID
agm010886409
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.42
ų
Cell a
15.2806
Å
Cell b
15.2806
Å
Cell c
15.2806
Å
α angle
166.19
°
β angle
166.19
°
γ angle
19.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PrNi6(B2C)3
Ce
2.00 · 11.1%
Pr
1.00 · 5.6%
Ni
6.00 · 33.3%
B
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.4620
eV/atom
Corrected total energy
-127.4077
eV
Raw total energy
-127.4077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2246
Total magnetisation
0.0294
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

Ce4PrNi10(B2C)5 PrNi2B2C

Computed at

2024-05-07 11:29:43.560528

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: agm010886409).

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 agm010886409
data_agm010886409
_cell_length_a     15.28063
_cell_length_b     15.28063
_cell_length_c     15.28063
_cell_angle_alpha  166.18519
_cell_angle_beta   166.18519
_cell_angle_gamma  19.58501
_cell_volume       203.41803
_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
  Ce1 Ce 0.83235 0.83235 0.00000 1.00000
  Ce2 Ce 0.16765 0.16765 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.41613 0.91613 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Ni3 Ni 0.08387 0.58387 0.50000 1.00000
  Ni4 Ni 0.91613 0.41613 0.50000 1.00000
  Ni5 Ni 0.25000 0.75000 0.50000 1.00000
  Ni6 Ni 0.58387 0.08387 0.50000 1.00000
  B1 B 0.38313 0.38313 0.00000 1.00000
  B2 B 0.71623 0.71623 0.00000 1.00000
  B3 B 0.04962 0.04962 0.00000 1.00000
  B4 B 0.95038 0.95038 0.00000 1.00000
  B5 B 0.28377 0.28377 0.00000 1.00000
  B6 B 0.61687 0.61687 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33346 0.33346 0.00000 1.00000
  C3 C 0.66654 0.66654 0.00000 1.00000
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