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LaNdHo5Er2

Alexandria ALEX

Alex-ID: agm005147378 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LaNdHo5Er2
Alex-ID
agm005147378
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
592.36
ų
Cell a
8.9405
Å
Cell b
8.9405
Å
Cell c
9.7409
Å
α angle
117.32
°
β angle
117.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdHo5Er2
La
2.00 · 11.1%
Nd
2.00 · 11.1%
Ho
10.00 · 55.6%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2870
eV/atom
Formation energy
0.2810
eV/atom
Corrected total energy
-78.3787
eV
Raw total energy
-78.3787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
25.4534
Total magnetisation
0.0058
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Nd3(Ho2Er)2 Nd2Ho7 LaHo2 HoEr5

Computed at

2023-01-08 07:32:20.150587

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: agm005147378).

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 agm005147378
data_agm005147378
_cell_length_a     8.94055
_cell_length_b     8.94055
_cell_length_c     9.74091
_cell_angle_alpha  117.31728
_cell_angle_beta   117.31728
_cell_angle_gamma  90.00000
_cell_volume       592.36347
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.92692 0.42692 0.25744 1.00000
  Ho2 Ho 0.66948 0.16948 0.74256 1.00000
  Ho3 Ho 0.07308 0.57308 0.74256 1.00000
  Ho4 Ho 0.16948 0.07308 0.74256 1.00000
  Ho5 Ho 0.57308 0.66948 0.74256 1.00000
  Ho6 Ho 0.83052 0.92692 0.25744 1.00000
  Ho7 Ho 0.42692 0.33052 0.25744 1.00000
  Ho8 Ho 0.33052 0.83052 0.25744 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.11329 0.38671 0.00000 1.00000
  Er2 Er 0.61329 0.11329 1.00000 1.00000
  Er3 Er 0.38671 0.88671 0.00000 1.00000
  Er4 Er 0.88671 0.61329 0.00000 1.00000
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