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La4PmPrEr2

Alexandria ALEX

Alex-ID: agm004771397 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La4PmPrEr2
Alex-ID
agm004771397
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
277.79
ų
Cell a
3.6808
Å
Cell b
12.0322
Å
Cell c
6.3728
Å
α angle
79.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PmPrEr2
La
4.00 · 50.0%
Pm
1.00 · 12.5%
Pr
1.00 · 12.5%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
0.0152
eV/atom
Corrected total energy
-38.2485
eV
Raw total energy
-38.2485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
11.3820
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_449_spg10

Decomposition

LaEr2 La2Pr LaPm

Computed at

2022-07-16 18:25:37.201707

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: agm004771397).

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 agm004771397
data_agm004771397
_cell_length_a     3.68084
_cell_length_b     12.03222
_cell_length_c     6.37278
_cell_angle_alpha  79.81365
_cell_angle_beta   89.99979
_cell_angle_gamma  89.99962
_cell_volume       277.79322
_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 0.00000 0.75574 0.74839 1.00000
  La2 La 1.00000 0.24426 0.25161 1.00000
  La3 La 0.50000 0.75509 0.24969 1.00000
  La4 La 0.50000 0.24491 0.75031 1.00000
  Pm1 Pm 0.00000 0.49999 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
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