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La2CePm6

Alexandria ALEX

Alex-ID: agm005683566 · Space group: Cmmm (#65)

Basic Information

Formula
La2CePm6
Alex-ID
agm005683566
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
322.96
ų
Cell a
5.5450
Å
Cell b
8.4551
Å
Cell c
9.8029
Å
α angle
115.55
°
β angle
124.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CePm6
La
2.00 · 22.2%
Ce
1.00 · 11.1%
Pm
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2643
eV/atom
Formation energy
0.2602
eV/atom
Corrected total energy
-41.9511
eV
Raw total energy
-41.9511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
19.5668
Total magnetisation
1.6132
μB

Additional Information

Prototype ID

AB2C6_318_spg189

Decomposition

Pm Ce LaPm

Computed at

2023-07-12 20:09:33.867478

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: agm005683566).

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 agm005683566
data_agm005683566
_cell_length_a     5.54500
_cell_length_b     8.45505
_cell_length_c     9.80288
_cell_angle_alpha  115.54714
_cell_angle_beta   124.46293
_cell_angle_gamma  90.00000
_cell_volume       322.96138
_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 0.93463 0.21719 0.43438 1.00000
  La2 La 0.06537 0.78281 0.56562 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.72797 0.16985 0.72787 1.00000
  Pm2 Pm 0.27203 0.44198 0.27213 1.00000
  Pm3 Pm 0.27203 0.83015 0.27213 1.00000
  Pm4 Pm 0.50000 0.27774 0.00000 1.00000
  Pm5 Pm 0.72797 0.55802 0.72787 1.00000
  Pm6 Pm 0.50000 0.72226 1.00000 1.00000
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