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CeNdBiSe

Alexandria ALEX

Alex-ID: agm005199237 · Space group: R3m (#160)

Basic Information

Formula
CeNdBiSe
Alex-ID
agm005199237
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
124.61
ų
Cell a
4.3002
Å
Cell b
4.3006
Å
Cell c
8.1667
Å
α angle
90.00
°
β angle
105.26
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdBiSe
Ce
1.00 · 25.0%
Nd
1.00 · 25.0%
Bi
1.00 · 25.0%
Se
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-1.1896
eV/atom
Corrected total energy
-22.8363
eV
Raw total energy
-22.8363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.9770
Total magnetisation
1.1723
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

NdBi CeSe

Computed at

2022-07-10 17:58:12.237623

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: agm005199237).

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 agm005199237
data_agm005199237
_cell_length_a     4.30018
_cell_length_b     4.30065
_cell_length_c     8.16674
_cell_angle_alpha  90.00265
_cell_angle_beta   105.26022
_cell_angle_gamma  119.99972
_cell_volume       124.60975
_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 0.29837 0.54709 0.86077 1.00000
  Nd1 Nd 0.97301 0.38454 0.37269 1.00000
  Bi1 Bi 0.13389 0.96493 0.11400 1.00000
  Se1 Se 0.47263 0.13424 0.62220 1.00000
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