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La4NdHo4

Alexandria ALEX

Alex-ID: agm003597014 · Space group: I4/mmm (#139)

Basic Information

Formula
La4NdHo4
Alex-ID
agm003597014
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
307.08
ų
Cell a
5.1631
Å
Cell b
8.1326
Å
Cell c
8.1326
Å
α angle
84.22
°
β angle
71.49
°
γ angle
71.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4NdHo4
La
4.00 · 44.4%
Nd
1.00 · 11.1%
Ho
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
0.0275
eV/atom
Corrected total energy
-42.5485
eV
Raw total energy
-42.5485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

La2Nd LaHo2

Computed at

2022-04-04 22:12:10.569910

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: agm003597014).

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 agm003597014
data_agm003597014
_cell_length_a     5.16312
_cell_length_b     8.13261
_cell_length_c     8.13261
_cell_angle_alpha  84.21685
_cell_angle_beta   71.49224
_cell_angle_gamma  71.49224
_cell_volume       307.07584
_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 0.66910 0.33075 0.33106 1.00000
  La2 La 0.33090 0.66925 0.66894 1.00000
  La3 La 0.00015 0.66894 0.33075 1.00000
  La4 La 0.99985 0.33106 0.66925 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.66523 0.66962 0.99992 1.00000
  Ho2 Ho 0.33477 0.33038 0.00008 1.00000
  Ho3 Ho 0.66515 0.00008 0.66962 1.00000
  Ho4 Ho 0.33485 0.99992 0.33038 1.00000
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