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CaNdBi2

Alexandria ALEX

Alex-ID: agm005690553 · Space group: P4/mmm (#123)

Basic Information

Formula
CaNdBi2
Alex-ID
agm005690553
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
555.59
ų
Cell a
6.5245
Å
Cell b
6.5245
Å
Cell c
13.0514
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNdBi2
Ca
4.00 · 25.0%
Nd
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.7467
eV/atom
Corrected total energy
-70.0927
eV
Raw total energy
-70.0927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
14.8423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7890_spg123

Decomposition

Ca11Bi10 NdBi CaBi2

Computed at

2023-07-11 20:35:11.782499

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: agm005690553).

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 agm005690553
data_agm005690553
_cell_length_a     6.52451
_cell_length_b     6.52452
_cell_length_c     13.05141
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       555.58924
_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 0.25000 0.24967 0.74987 1.00000
  Ca2 Ca 0.75000 0.74967 0.75013 1.00000
  Ca3 Ca 0.75000 0.75033 0.25013 1.00000
  Ca4 Ca 0.25000 0.25033 0.24987 1.00000
  Nd1 Nd 0.25000 0.74994 0.50006 1.00000
  Nd2 Nd 0.75000 0.24994 0.99994 1.00000
  Nd3 Nd 0.75000 0.25006 0.49994 1.00000
  Nd4 Nd 0.25000 0.75006 0.00006 1.00000
  Bi1 Bi 0.25000 0.24994 0.49988 1.00000
  Bi2 Bi 0.75000 0.74994 0.00012 1.00000
  Bi3 Bi 0.75000 0.75006 0.50012 1.00000
  Bi4 Bi 0.25000 0.25006 0.99988 1.00000
  Bi5 Bi 0.25000 0.74967 0.75005 1.00000
  Bi6 Bi 0.75000 0.24967 0.74995 1.00000
  Bi7 Bi 0.75000 0.25033 0.24995 1.00000
  Bi8 Bi 0.25000 0.75033 0.25005 1.00000
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