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Ca2Pr2Bi2N

Alexandria ALEX

Alex-ID: agm024405123 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2Pr2Bi2N
Alex-ID
agm024405123
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.38
ų
Cell a
9.0110
Å
Cell b
9.0110
Å
Cell c
9.0110
Å
α angle
148.83
°
β angle
148.83
°
γ angle
44.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr2Bi2N
Ca
2.00 · 28.6%
Pr
2.00 · 28.6%
Bi
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-1.0315
eV/atom
Corrected total energy
-36.5069
eV
Raw total energy
-36.5069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5509
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Pr5Bi3N PrBi Ca3BiN

Computed at

2025-05-24 15:13:01

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: agm024405123).

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 agm024405123
data_agm024405123
_cell_length_a     9.01099
_cell_length_b     9.01099
_cell_length_c     9.01099
_cell_angle_alpha  148.83320
_cell_angle_beta   148.83320
_cell_angle_gamma  44.65689
_cell_volume       195.37687
_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 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.15509 0.15509 0.00000 1.00000
  Pr2 Pr 0.84491 0.84491 0.00000 1.00000
  Bi1 Bi 0.35785 0.35785 0.00000 1.00000
  Bi2 Bi 0.64215 0.64215 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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