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Nd4Y3ErBi8

Alexandria ALEX

Alex-ID: agm045607236 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Y3ErBi8
Alex-ID
agm045607236
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
530.52
ų
Cell a
9.0806
Å
Cell b
9.0806
Å
Cell c
9.0806
Å
α angle
60.09
°
β angle
60.09
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Y3ErBi8
Nd
4.00 · 25.0%
Y
3.00 · 18.8%
Er
1.00 · 6.3%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.9092
eV/atom
Corrected total energy
-88.6366
eV
Raw total energy
-88.6366
eV

Electronic Structure

Indirect band gap
0.0190
eV
Direct band gap
0.0190
eV
DOS at Fermi level
2.7859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Y3ErBi4 NdBi

Computed at

2025-01-07 05:01:25

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: agm045607236).

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 agm045607236
data_agm045607236
_cell_length_a     9.08058
_cell_length_b     9.08058
_cell_length_c     9.08058
_cell_angle_alpha  60.08947
_cell_angle_beta   60.08947
_cell_angle_gamma  60.08947
_cell_volume       530.52379
_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 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.75364 0.25176 0.75364 1.00000
  Bi2 Bi 0.25176 0.75364 0.75364 1.00000
  Bi3 Bi 0.74731 0.74731 0.74731 1.00000
  Bi4 Bi 0.75364 0.75364 0.25176 1.00000
  Bi5 Bi 0.24636 0.24636 0.74824 1.00000
  Bi6 Bi 0.25269 0.25269 0.25269 1.00000
  Bi7 Bi 0.74824 0.24636 0.24636 1.00000
  Bi8 Bi 0.24636 0.74824 0.24636 1.00000
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