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LaNdHo2Er5

Alexandria ALEX

Alex-ID: agm005147380 · Space group: I4/mcm (#140)

Basic Information

Formula
LaNdHo2Er5
Alex-ID
agm005147380
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
586.13
ų
Cell a
8.8413
Å
Cell b
8.8413
Å
Cell c
9.7625
Å
α angle
116.92
°
β angle
116.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdHo2Er5
La
2.00 · 11.1%
Nd
2.00 · 11.1%
Ho
4.00 · 22.2%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2833
eV/atom
Formation energy
0.2768
eV/atom
Corrected total energy
-78.3606
eV
Raw total energy
-78.3606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5120
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Nd3(HoEr2)2 LaEr2 LaHo2 HoEr5

Computed at

2023-01-25 17:37:15.045725

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: agm005147380).

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 agm005147380
data_agm005147380
_cell_length_a     8.84135
_cell_length_b     8.84135
_cell_length_c     9.76253
_cell_angle_alpha  116.92479
_cell_angle_beta   116.92479
_cell_angle_gamma  90.00000
_cell_volume       586.12585
_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 0.11470 0.38530 0.00000 1.00000
  Ho2 Ho 0.61470 0.11470 0.00000 1.00000
  Ho3 Ho 0.38530 0.88530 1.00000 1.00000
  Ho4 Ho 0.88530 0.61470 0.00000 1.00000
  Er1 Er 0.92736 0.42736 0.26094 1.00000
  Er2 Er 0.66642 0.16642 0.73906 1.00000
  Er3 Er 0.07264 0.57264 0.73906 1.00000
  Er4 Er 0.16642 0.07264 0.73906 1.00000
  Er5 Er 0.57264 0.66642 0.73906 1.00000
  Er6 Er 0.83358 0.92736 0.26094 1.00000
  Er7 Er 0.42736 0.33358 0.26094 1.00000
  Er8 Er 0.33358 0.83358 0.26094 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
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