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Nd2ErBi3

Alexandria ALEX

Alex-ID: agm015507726 · Space group: C2/m (#12)

Basic Information

Formula
Nd2ErBi3
Alex-ID
agm015507726
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.46
ų
Cell a
7.8968
Å
Cell b
7.8968
Å
Cell c
7.8879
Å
α angle
80.39
°
β angle
99.61
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ErBi3
Nd
4.00 · 33.3%
Er
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.8968
eV/atom
Corrected total energy
-62.2624
eV
Raw total energy
-62.2624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
2.2860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

ErBi NdBi

Computed at

2025-03-05 06:48:34

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: agm015507726).

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 agm015507726
data_agm015507726
_cell_length_a     7.89683
_cell_length_b     7.89683
_cell_length_c     7.88787
_cell_angle_alpha  80.38925
_cell_angle_beta   99.61075
_cell_angle_gamma  59.98301
_cell_volume       401.45610
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.83602 0.83602 0.00000 1.00000
  Nd4 Nd 0.16398 0.16398 0.00000 1.00000
  Er1 Er 0.66767 0.66767 0.50000 1.00000
  Er2 Er 0.33233 0.33233 0.50000 1.00000
  Bi1 Bi 0.74039 0.25961 0.74066 1.00000
  Bi2 Bi 0.25961 0.74039 0.25934 1.00000
  Bi3 Bi 0.08146 0.57924 0.74373 1.00000
  Bi4 Bi 0.42076 0.91854 0.74373 1.00000
  Bi5 Bi 0.57924 0.08146 0.25627 1.00000
  Bi6 Bi 0.91854 0.42076 0.25627 1.00000
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