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CaPr2Ni6(B2C)3

Alexandria ALEX

Alex-ID: agm010897544 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CaPr2Ni6(B2C)3
Alex-ID
agm010897544
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.62
ų
Cell a
15.2078
Å
Cell b
15.2078
Å
Cell c
15.2078
Å
α angle
166.04
°
β angle
166.04
°
γ angle
19.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr2Ni6(B2C)3
Ca
1.00 · 5.6%
Pr
2.00 · 11.1%
Ni
6.00 · 33.3%
B
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.3971
eV/atom
Corrected total energy
-121.1567
eV
Raw total energy
-121.1567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
6.9542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

PrNiB4 Pr(Ni2B)6 Ca3Ni7B2 PrNi2B2C Ca(BC)2

Computed at

2024-03-10 13:44:40.071137

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: agm010897544).

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 agm010897544
data_agm010897544
_cell_length_a     15.20779
_cell_length_b     15.20779
_cell_length_c     15.20779
_cell_angle_alpha  166.04180
_cell_angle_beta   166.04180
_cell_angle_gamma  19.78932
_cell_volume       204.62316
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.83387 0.83387 0.00000 1.00000
  Pr2 Pr 0.16613 0.16613 0.00000 1.00000
  Ni1 Ni 0.41772 0.91772 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Ni3 Ni 0.08228 0.58228 0.50000 1.00000
  Ni4 Ni 0.91772 0.41772 0.50000 1.00000
  Ni5 Ni 0.25000 0.75000 0.50000 1.00000
  Ni6 Ni 0.58228 0.08228 0.50000 1.00000
  B1 B 0.38341 0.38341 0.00000 1.00000
  B2 B 0.71649 0.71649 0.00000 1.00000
  B3 B 0.04929 0.04929 0.00000 1.00000
  B4 B 0.95071 0.95071 0.00000 1.00000
  B5 B 0.28351 0.28351 0.00000 1.00000
  B6 B 0.61659 0.61659 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33354 0.33354 0.00000 1.00000
  C3 C 0.66646 0.66646 0.00000 1.00000
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