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LaPr2(ErBi2)3

Alexandria ALEX

Alex-ID: agm026329804 · Space group: C2/m (#12)

Basic Information

Formula
LaPr2(ErBi2)3
Alex-ID
agm026329804
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.45
ų
Cell a
7.9050
Å
Cell b
7.9050
Å
Cell c
7.8710
Å
α angle
80.37
°
β angle
99.63
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2(ErBi2)3
La
1.00 · 8.3%
Pr
2.00 · 16.7%
Er
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.8971
eV/atom
Corrected total energy
-62.2353
eV
Raw total energy
-62.2353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3733
eV
DOS at Fermi level
2.2429
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

La3PrBi4 LaPr3Bi4 ErBi

Computed at

2025-01-04 11:24:03

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: agm026329804).

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 agm026329804
data_agm026329804
_cell_length_a     7.90498
_cell_length_b     7.90498
_cell_length_c     7.87104
_cell_angle_alpha  80.37164
_cell_angle_beta   99.62836
_cell_angle_gamma  60.00693
_cell_volume       401.44979
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33334 0.33334 0.00000 1.00000
  Pr2 Pr 0.66666 0.66666 0.00000 1.00000
  Er1 Er 0.16641 0.16641 0.50000 1.00000
  Er2 Er 0.83359 0.83359 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.42245 0.91216 0.26365 1.00000
  Bi2 Bi 0.24668 0.75332 0.73648 1.00000
  Bi3 Bi 0.57755 0.08784 0.73635 1.00000
  Bi4 Bi 0.08784 0.57755 0.26365 1.00000
  Bi5 Bi 0.75332 0.24668 0.26352 1.00000
  Bi6 Bi 0.91216 0.42245 0.73635 1.00000
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