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LaPmEr4

Alexandria ALEX

Alex-ID: agm005750098 · Space group: C2/m (#12)

Basic Information

Formula
LaPmEr4
Alex-ID
agm005750098
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.43
ų
Cell a
5.0397
Å
Cell b
7.9954
Å
Cell c
11.3041
Å
α angle
148.06
°
β angle
90.00
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPmEr4
La
1.00 · 16.7%
Pm
1.00 · 16.7%
Er
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
0.0293
eV/atom
Corrected total energy
-27.7539
eV
Raw total energy
-27.7539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
8.4663
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

PmEr2 LaEr2

Computed at

2023-08-05 02:08:49.310636

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: agm005750098).

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 agm005750098
data_agm005750098
_cell_length_a     5.03971
_cell_length_b     7.99536
_cell_length_c     11.30410
_cell_angle_alpha  148.06037
_cell_angle_beta   90.00035
_cell_angle_gamma  108.38976
_cell_volume       193.42942
_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 0.99998 0.99997 0.99998 1.00000
  Pm1 Pm 0.49999 0.99998 0.49999 1.00000
  Er1 Er 0.83489 0.67034 0.50275 1.00000
  Er2 Er 0.16509 0.32963 0.49723 1.00000
  Er3 Er 0.33335 0.66715 0.00297 1.00000
  Er4 Er 0.66662 0.33282 0.99702 1.00000
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