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La6Nd2YHo

Alexandria ALEX

Alex-ID: agm004977656 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La6Nd2YHo
Alex-ID
agm004977656
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
709.63
ų
Cell a
9.3228
Å
Cell b
9.1510
Å
Cell c
9.1510
Å
α angle
114.61
°
β angle
89.41
°
γ angle
89.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Nd2YHo
La
12.00 · 60.0%
Nd
4.00 · 20.0%
Y
2.00 · 10.0%
Ho
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
0.1131
eV/atom
Corrected total energy
-98.0403
eV
Raw total energy
-98.0403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
24.7514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

LaY2 La2Nd La5Nd LaHo2

Computed at

2022-08-06 03:00:22.206993

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: agm004977656).

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 agm004977656
data_agm004977656
_cell_length_a     9.32282
_cell_length_b     9.15097
_cell_length_c     9.15097
_cell_angle_alpha  114.61385
_cell_angle_beta   89.41348
_cell_angle_gamma  89.41348
_cell_volume       709.63064
_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 0.09688 0.07052 0.78109 1.00000
  La2 La 0.40312 0.21891 0.92948 1.00000
  La3 La 0.90312 0.92948 0.21891 1.00000
  La4 La 0.59688 0.78109 0.07052 1.00000
  La5 La 0.31977 0.03563 0.47379 1.00000
  La6 La 0.18023 0.52621 0.96437 1.00000
  La7 La 0.68023 0.96437 0.52621 1.00000
  La8 La 0.81977 0.47379 0.03563 1.00000
  La9 La 0.08990 0.72455 0.42483 1.00000
  La10 La 0.41010 0.57517 0.27545 1.00000
  La11 La 0.91010 0.27545 0.57517 1.00000
  La12 La 0.58990 0.42483 0.72455 1.00000
  Nd1 Nd 0.43789 0.79348 0.70381 1.00000
  Nd2 Nd 0.06211 0.29619 0.20652 1.00000
  Nd3 Nd 0.56211 0.20652 0.29619 1.00000
  Nd4 Nd 0.93789 0.70381 0.79348 1.00000
  Y1 Y 0.25000 0.92800 0.07200 1.00000
  Y2 Y 0.75000 0.07200 0.92800 1.00000
  Ho1 Ho 0.25000 0.43530 0.56470 1.00000
  Ho2 Ho 0.75000 0.56470 0.43530 1.00000
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