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La8Pm2Er3

Alexandria ALEX

Alex-ID: agm005608228 · Space group: C2/m (#12)

Basic Information

Formula
La8Pm2Er3
Alex-ID
agm005608228
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
460.87
ų
Cell a
6.1863
Å
Cell b
11.8732
Å
Cell c
9.0563
Å
α angle
130.96
°
β angle
72.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Pm2Er3
La
8.00 · 61.5%
Pm
2.00 · 15.4%
Er
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
0.1380
eV/atom
Corrected total energy
-60.8154
eV
Raw total energy
-60.8154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3696
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

La7Er LaPm LaEr2

Computed at

2023-06-18 17:57:43.476826

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: agm005608228).

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 agm005608228
data_agm005608228
_cell_length_a     6.18626
_cell_length_b     11.87316
_cell_length_c     9.05631
_cell_angle_alpha  130.95899
_cell_angle_beta   72.51452
_cell_angle_gamma  90.00000
_cell_volume       460.86536
_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 0.74279 0.41612 0.83224 1.00000
  La2 La 0.25721 0.58388 0.16776 1.00000
  La3 La 0.11608 0.86231 0.72462 1.00000
  La4 La 0.88392 0.13769 0.27538 1.00000
  La5 La 0.34810 0.92461 0.32380 1.00000
  La6 La 0.34810 0.39919 0.32380 1.00000
  La7 La 0.65190 0.60081 0.67620 1.00000
  La8 La 0.65190 0.07539 0.67620 1.00000
  Pm1 Pm 0.67269 0.68640 0.37279 1.00000
  Pm2 Pm 0.32731 0.31360 0.62721 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 1.00000 0.26787 0.00000 1.00000
  Er3 Er 0.00000 0.73213 1.00000 1.00000
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