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La3Pr(NdBi3)2

Alexandria ALEX

Alex-ID: agm034953334 · Space group: C2/m (#12)

Basic Information

Formula
La3Pr(NdBi3)2
Alex-ID
agm034953334
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
430.25
ų
Cell a
8.0778
Å
Cell b
8.0778
Å
Cell c
8.0740
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr(NdBi3)2
La
3.00 · 25.0%
Pr
1.00 · 8.3%
Nd
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.0043
eV/atom
Corrected total energy
-64.4480
eV
Raw total energy
-64.4480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2597
eV
DOS at Fermi level
2.0718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

La3PrBi4 PrNd3Bi4 LaBi

Computed at

2024-12-11 00:36:04

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: agm034953334).

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 agm034953334
data_agm034953334
_cell_length_a     8.07785
_cell_length_b     8.07785
_cell_length_c     8.07399
_cell_angle_alpha  80.40663
_cell_angle_beta   99.59337
_cell_angle_gamma  60.01671
_cell_volume       430.25352
_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
  La1 La 0.16614 0.16614 0.00000 1.00000
  La2 La 0.83386 0.83386 0.00000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33316 0.33316 0.50000 1.00000
  Nd2 Nd 0.66684 0.66684 0.50000 1.00000
  Bi1 Bi 0.41676 0.91774 0.74671 1.00000
  Bi2 Bi 0.25252 0.74748 0.25390 1.00000
  Bi3 Bi 0.58324 0.08226 0.25329 1.00000
  Bi4 Bi 0.08226 0.58324 0.74671 1.00000
  Bi5 Bi 0.74748 0.25252 0.74610 1.00000
  Bi6 Bi 0.91774 0.41676 0.25329 1.00000
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