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La5(PmEr)2

Alexandria ALEX

Alex-ID: agm009011371 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La5(PmEr)2
Alex-ID
agm009011371
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.67
ų
Cell a
6.3762
Å
Cell b
6.3762
Å
Cell c
10.9873
Å
α angle
72.79
°
β angle
72.79
°
γ angle
48.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(PmEr)2
La
5.00 · 55.6%
Pm
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
0.0253
eV/atom
Corrected total energy
-43.0366
eV
Raw total energy
-43.0366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

La7Er LaPm LaEr2

Computed at

2024-05-10 01:58:31.943593

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: agm009011371).

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 agm009011371
data_agm009011371
_cell_length_a     6.37615
_cell_length_b     6.37615
_cell_length_c     10.98733
_cell_angle_alpha  72.79152
_cell_angle_beta   72.79152
_cell_angle_gamma  48.12530
_cell_volume       314.66805
_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 0.33502 0.33502 0.88924 1.00000
  La2 La 0.66498 0.66498 0.11076 1.00000
  La3 La 0.66686 0.66686 0.44633 1.00000
  La4 La 0.33314 0.33314 0.55367 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00133 0.00133 0.33189 1.00000
  Pm2 Pm 0.99867 0.99867 0.66811 1.00000
  Er1 Er 0.33159 0.33159 0.22358 1.00000
  Er2 Er 0.66841 0.66841 0.77642 1.00000
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