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Ce2NdBiAs2

Alexandria ALEX

Alex-ID: agm047339348 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce2NdBiAs2
Alex-ID
agm047339348
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
175.19
ų
Cell a
4.3223
Å
Cell b
4.3223
Å
Cell c
10.8277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NdBiAs2
Ce
2.00 · 33.3%
Nd
1.00 · 16.7%
Bi
1.00 · 16.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-1.2391
eV/atom
Corrected total energy
-37.2548
eV
Raw total energy
-37.2548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
11.7621
Total magnetisation
1.3758
μB

Additional Information

Prototype ID

ABC2D2_243_spg164

Decomposition

NdBi CeAs

Computed at

2025-04-13 21:04:52

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: agm047339348).

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 agm047339348
data_agm047339348
_cell_length_a     4.32232
_cell_length_b     4.32232
_cell_length_c     10.82765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       175.18594
_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
  Ce1 Ce 0.33333 0.66667 0.18968 1.00000
  Ce2 Ce 0.66667 0.33333 0.81032 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  As1 As 0.33333 0.66667 0.66193 1.00000
  As2 As 0.66667 0.33333 0.33807 1.00000
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