Navigation

HEAS Data Platform · Materials Science Database

La8CePr3

Alexandria ALEX

Alex-ID: agm015089181 · Space group: Cm (#8)

Basic Information

Formula
La8CePr3
Alex-ID
agm015089181
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
431.48
ų
Cell a
9.7998
Å
Cell b
9.7998
Å
Cell c
10.4696
Å
α angle
57.66
°
β angle
122.34
°
γ angle
148.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8CePr3
La
8.00 · 66.7%
Ce
1.00 · 8.3%
Pr
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
0.0340
eV/atom
Corrected total energy
-59.2977
eV
Raw total energy
-59.2976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
26.3334
Total magnetisation
0.9652
μB

Additional Information

Prototype ID

AB3C8_378_spg1

Decomposition

La2Pr La5Pr Ce

Computed at

2025-03-29 09:47:35

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: agm015089181).

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 agm015089181
data_agm015089181
_cell_length_a     9.79982
_cell_length_b     9.79982
_cell_length_c     10.46959
_cell_angle_alpha  57.65541
_cell_angle_beta   122.34459
_cell_angle_gamma  148.93576
_cell_volume       431.47838
_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 0.58339 0.41661 0.21192 1.00000
  La2 La 0.24961 0.75039 0.37847 1.00000
  La3 La 0.91607 0.08393 0.54434 1.00000
  La4 La 0.08466 0.91534 0.95727 1.00000
  La5 La 0.91165 0.08835 0.03813 1.00000
  La6 La 0.08710 0.91290 0.46803 1.00000
  La7 La 0.41211 0.58789 0.79462 1.00000
  La8 La 0.75055 0.24945 0.63700 1.00000
  Ce1 Ce 0.24964 0.75036 0.87481 1.00000
  Pr1 Pr 0.41415 0.58585 0.28761 1.00000
  Pr2 Pr 0.74994 0.25006 0.11994 1.00000
  Pr3 Pr 0.58738 0.41262 0.71474 1.00000
Get direct link