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La4Ho4Er3

Alexandria ALEX

Alex-ID: agm005703971 · Space group: Immm (#71)

Basic Information

Formula
La4Ho4Er3
Alex-ID
agm005703971
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
375.05
ų
Cell a
3.6139
Å
Cell b
9.4846
Å
Cell c
12.0616
Å
α angle
113.15
°
β angle
98.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ho4Er3
La
4.00 · 36.4%
Ho
4.00 · 36.4%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
0.1217
eV/atom
Corrected total energy
-50.3742
eV
Raw total energy
-50.3742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

La7Er LaHo2 LaEr2

Computed at

2023-06-30 00:38:14.846632

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: agm005703971).

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 agm005703971
data_agm005703971
_cell_length_a     3.61385
_cell_length_b     9.48465
_cell_length_c     12.06164
_cell_angle_alpha  113.15227
_cell_angle_beta   98.61543
_cell_angle_gamma  90.00000
_cell_volume       375.05125
_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 0.64503 0.47516 0.29004 1.00000
  La2 La 0.35497 0.18511 0.70996 1.00000
  La3 La 0.35497 0.52484 0.70996 1.00000
  La4 La 0.64503 0.81489 0.29004 1.00000
  Ho1 Ho 0.73407 0.23408 0.46815 1.00000
  Ho2 Ho 0.26593 0.76592 0.53185 1.00000
  Ho3 Ho 0.50000 0.81503 1.00000 1.00000
  Ho4 Ho 0.50000 0.18497 0.00000 1.00000
  Er1 Er 0.89625 0.89625 0.79250 1.00000
  Er2 Er 0.10375 0.10375 0.20750 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
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