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AcNdBiSe

Alexandria ALEX

Alex-ID: agm005191850 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcNdBiSe
Alex-ID
agm005191850
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
291.81
ų
Cell a
5.3632
Å
Cell b
5.3632
Å
Cell c
12.1167
Å
α angle
77.21
°
β angle
77.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNdBiSe
Ac
2.00 · 25.0%
Nd
2.00 · 25.0%
Bi
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2064
eV/atom
Formation energy
-1.2120
eV/atom
Corrected total energy
-42.2008
eV
Raw total energy
-42.2008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.9409
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

ABCD_1545_spg166

Decomposition

AcNd4Se5 AcBi NdBi

Computed at

2022-07-10 17:58:32.621026

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: agm005191850).

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 agm005191850
data_agm005191850
_cell_length_a     5.36322
_cell_length_b     5.36322
_cell_length_c     12.11667
_cell_angle_alpha  77.21368
_cell_angle_beta   77.21368
_cell_angle_gamma  60.00000
_cell_volume       291.80903
_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
  Ac1 Ac 0.61703 0.61703 0.14892 1.00000
  Ac2 Ac 0.38297 0.38297 0.85108 1.00000
  Nd1 Nd 0.79610 0.79610 0.61169 1.00000
  Nd2 Nd 0.20390 0.20390 0.38831 1.00000
  Bi1 Bi 0.10944 0.10944 0.67167 1.00000
  Bi2 Bi 0.89056 0.89056 0.32833 1.00000
  Se1 Se 0.70446 0.70446 0.88661 1.00000
  Se2 Se 0.29554 0.29554 0.11339 1.00000
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