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La2Ho2ErIn5

Alexandria ALEX

Alex-ID: agm005144411 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2Ho2ErIn5
Alex-ID
agm005144411
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
568.02
ų
Cell a
4.6352
Å
Cell b
11.0700
Å
Cell c
11.0700
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ho2ErIn5
La
4.00 · 20.0%
Ho
4.00 · 20.0%
Er
2.00 · 10.0%
In
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.3398
eV/atom
Corrected total energy
-81.6417
eV
Raw total energy
-81.6417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0619
eV
DOS at Fermi level
17.1663
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

LaHo2In3 LaErIn2

Computed at

2022-07-14 21:05:29.275760

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: agm005144411).

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 agm005144411
data_agm005144411
_cell_length_a     4.63521
_cell_length_b     11.06999
_cell_length_c     11.06999
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       568.01969
_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 0.67622 0.17622 1.00000
  La2 La 0.00000 0.32378 0.82378 1.00000
  La3 La 0.00000 0.17622 0.32378 1.00000
  La4 La 0.00000 0.82378 0.67622 1.00000
  Ho1 Ho 0.00000 0.12535 0.62535 1.00000
  Ho2 Ho 0.00000 0.87465 0.37465 1.00000
  Ho3 Ho 0.00000 0.62535 0.87465 1.00000
  Ho4 Ho 0.00000 0.37465 0.12535 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.19315 0.06116 1.00000
  In2 In 0.50000 0.80685 0.93884 1.00000
  In3 In 0.50000 0.06116 0.80685 1.00000
  In4 In 0.50000 0.69315 0.43884 1.00000
  In5 In 0.50000 0.93884 0.19315 1.00000
  In6 In 0.50000 0.30685 0.56116 1.00000
  In7 In 0.50000 0.56116 0.69315 1.00000
  In8 In 0.50000 0.43884 0.30685 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
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