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LaCe(DyBi2)2

Alexandria ALEX

Alex-ID: agm034985344 · Space group: Imma (#74)

Basic Information

Formula
LaCe(DyBi2)2
Alex-ID
agm034985344
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
539.14
ų
Cell a
9.1351
Å
Cell b
9.1351
Å
Cell c
9.1351
Å
α angle
119.98
°
β angle
120.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe(DyBi2)2
La
2.00 · 12.5%
Ce
2.00 · 12.5%
Dy
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.8903
eV/atom
Corrected total energy
-85.4293
eV
Raw total energy
-85.4293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.7046
Total magnetisation
1.6317
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

CeDy2Bi3 CeDy5Bi6 La4CeBi5

Computed at

2025-01-18 10:48:35

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: agm034985344).

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 agm034985344
data_agm034985344
_cell_length_a     9.13509
_cell_length_b     9.13509
_cell_length_c     9.13509
_cell_angle_alpha  119.97877
_cell_angle_beta   119.99768
_cell_angle_gamma  90.02040
_cell_volume       539.13964
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.24796 0.23936 0.49140 1.00000
  Bi2 Bi 0.24796 0.75656 0.00860 1.00000
  Bi3 Bi 0.75204 0.24344 0.99140 1.00000
  Bi4 Bi 0.75204 0.76064 0.50860 1.00000
  Bi5 Bi 0.75872 0.75433 0.00438 1.00000
  Bi6 Bi 0.24995 0.75433 0.49562 1.00000
  Bi7 Bi 0.75005 0.24567 0.50438 1.00000
  Bi8 Bi 0.24128 0.24567 0.99562 1.00000
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