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La2PrHo4Er

Alexandria ALEX

Alex-ID: agm004865643 · Space group: Imma (#74)

Basic Information

Formula
La2PrHo4Er
Alex-ID
agm004865643
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
540.34
ų
Cell a
9.5579
Å
Cell b
9.5564
Å
Cell c
11.9154
Å
α angle
128.56
°
β angle
128.57
°
γ angle
88.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrHo4Er
La
4.00 · 25.0%
Pr
2.00 · 12.5%
Ho
8.00 · 50.0%
Er
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4035
eV/atom
Formation energy
0.3961
eV/atom
Corrected total energy
-68.6944
eV
Raw total energy
-68.6944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
38.2242
Total magnetisation
-0.0229
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

La3Pr5 LaEr2 PrHoEr LaHo2

Computed at

2023-01-22 04:52:12.482861

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: agm004865643).

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 agm004865643
data_agm004865643
_cell_length_a     9.55788
_cell_length_b     9.55642
_cell_length_c     11.91541
_cell_angle_alpha  128.55719
_cell_angle_beta   128.56577
_cell_angle_gamma  88.18313
_cell_volume       540.34178
_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 0.50010 0.00004 0.00029 1.00000
  La2 La 0.49991 0.99999 0.49979 1.00000
  La3 La 0.99984 0.00001 0.49987 1.00000
  La4 La 0.49998 0.50015 0.00003 1.00000
  Pr1 Pr 0.00001 0.50006 0.99995 1.00000
  Pr2 Pr 0.99995 0.49992 0.50006 1.00000
  Ho1 Ho 0.24309 0.75477 0.99885 1.00000
  Ho2 Ho 0.74525 0.25692 0.50100 1.00000
  Ho3 Ho 0.25479 0.74304 0.49903 1.00000
  Ho4 Ho 0.75696 0.24521 0.00117 1.00000
  Ho5 Ho 0.74936 0.75001 0.99352 1.00000
  Ho6 Ho 0.75012 0.75055 0.50647 1.00000
  Ho7 Ho 0.24985 0.24948 0.49348 1.00000
  Ho8 Ho 0.25064 0.25002 0.00646 1.00000
  Er1 Er 0.50009 0.49992 0.50001 1.00000
  Er2 Er 0.00007 0.99992 0.00000 1.00000
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