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Ca3PmBi2N

Alexandria ALEX

Alex-ID: agm050883370 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ca3PmBi2N
Alex-ID
agm050883370
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
196.58
ų
Cell a
8.9246
Å
Cell b
8.9246
Å
Cell c
8.9246
Å
α angle
147.97
°
β angle
148.45
°
γ angle
45.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3PmBi2N
Ca
3.00 · 42.9%
Pm
1.00 · 14.3%
Bi
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.0797
eV/atom
Corrected total energy
-34.0293
eV
Raw total energy
-34.0293
eV

Electronic Structure

Indirect band gap
0.3226
eV
Direct band gap
0.3226
eV
DOS at Fermi level
0.0491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_148_spg71

Decomposition

Ca16Bi11 Ca5Bi3 PmN

Computed at

2025-06-25 03:51:12

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: agm050883370).

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 agm050883370
data_agm050883370
_cell_length_a     8.92455
_cell_length_b     8.92455
_cell_length_c     8.92455
_cell_angle_alpha  147.97075
_cell_angle_beta   148.45376
_cell_angle_gamma  45.57334
_cell_volume       196.58389
_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 0.15828 0.15828 0.00000 1.00000
  Ca3 Ca 0.84172 0.84172 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.64206 0.64206 0.00000 1.00000
  Bi2 Bi 0.35794 0.35794 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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