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Nd2HoErBi4

Alexandria ALEX

Alex-ID: agm042178558 · Space group: Imma (#74)

Basic Information

Formula
Nd2HoErBi4
Alex-ID
agm042178558
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
526.90
ų
Cell a
9.0665
Å
Cell b
9.0665
Å
Cell c
9.0665
Å
α angle
120.04
°
β angle
119.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2HoErBi4
Nd
4.00 · 25.0%
Ho
2.00 · 12.5%
Er
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.8820
eV/atom
Corrected total energy
-82.5317
eV
Raw total energy
-82.5317
eV

Electronic Structure

Indirect band gap
0.0002
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.8975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ho3ErBi4 HoEr3Bi4 NdBi

Computed at

2025-01-22 20:38:44

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: agm042178558).

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 agm042178558
data_agm042178558
_cell_length_a     9.06650
_cell_length_b     9.06650
_cell_length_c     9.06650
_cell_angle_alpha  120.03836
_cell_angle_beta   119.98497
_cell_angle_gamma  89.97980
_cell_volume       526.89862
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.25369 0.26027 0.50658 1.00000
  Bi2 Bi 0.25369 0.74711 0.99342 1.00000
  Bi3 Bi 0.74631 0.25289 0.00658 1.00000
  Bi4 Bi 0.74631 0.73973 0.49342 1.00000
  Bi5 Bi 0.73935 0.74669 0.99267 1.00000
  Bi6 Bi 0.25402 0.74669 0.50733 1.00000
  Bi7 Bi 0.74598 0.25331 0.49267 1.00000
  Bi8 Bi 0.26065 0.25331 0.00733 1.00000
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