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CaPr3Ni8(B2C)4

Alexandria ALEX

Alex-ID: agm011024176 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaPr3Ni8(B2C)4
Alex-ID
agm011024176
Elements
5
Sites
24
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
273.58
ų
Cell a
3.7045
Å
Cell b
3.7045
Å
Cell c
19.9348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr3Ni8(B2C)4
Ca
1.00 · 4.2%
Pr
3.00 · 12.5%
Ni
8.00 · 33.3%
B
8.00 · 33.3%
C
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.4078
eV/atom
Corrected total energy
-162.7276
eV
Raw total energy
-162.7276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8E8_0_spg123

Decomposition

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

Computed at

2024-08-25 12:06:36.452016

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: agm011024176).

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 agm011024176
data_agm011024176
_cell_length_a     3.70453
_cell_length_b     3.70453
_cell_length_c     19.93483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.57575
_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 0.00000 0.00000 0.24926 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.75074 1.00000
  Ni1 Ni 0.00000 0.50000 0.12344 1.00000
  Ni2 Ni 0.50000 0.00000 0.37478 1.00000
  Ni3 Ni 0.00000 0.50000 0.62522 1.00000
  Ni4 Ni 0.50000 0.00000 0.87656 1.00000
  Ni5 Ni 0.50000 0.00000 0.12344 1.00000
  Ni6 Ni 0.00000 0.50000 0.37478 1.00000
  Ni7 Ni 0.50000 0.00000 0.62522 1.00000
  Ni8 Ni 0.00000 0.50000 0.87656 1.00000
  B1 B 0.50000 0.50000 0.17466 1.00000
  B2 B 0.00000 0.00000 0.42473 1.00000
  B3 B 0.50000 0.50000 0.67516 1.00000
  B4 B 0.00000 0.00000 0.92593 1.00000
  B5 B 0.00000 0.00000 0.07407 1.00000
  B6 B 0.50000 0.50000 0.32484 1.00000
  B7 B 0.00000 0.00000 0.57527 1.00000
  B8 B 0.50000 0.50000 0.82534 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.24965 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  C4 C 0.50000 0.50000 0.75035 1.00000
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