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La12Nd5Ho2

Alexandria ALEX

Alex-ID: agm005676099 · Space group: P-1 (#2)

Basic Information

Formula
La12Nd5Ho2
Alex-ID
agm005676099
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
683.05
ų
Cell a
6.4497
Å
Cell b
9.6760
Å
Cell c
12.7975
Å
α angle
72.66
°
β angle
66.99
°
γ angle
94.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Nd5Ho2
La
12.00 · 63.2%
Nd
5.00 · 26.3%
Ho
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
0.0816
eV/atom
Corrected total energy
-90.5979
eV
Raw total energy
-90.5979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.3711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_411_spg2

Decomposition

La2Nd La5Nd LaHo2

Computed at

2023-06-26 00:49:59.220208

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: agm005676099).

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 agm005676099
data_agm005676099
_cell_length_a     6.44969
_cell_length_b     9.67598
_cell_length_c     12.79748
_cell_angle_alpha  72.65814
_cell_angle_beta   66.99282
_cell_angle_gamma  94.86230
_cell_volume       683.05025
_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 0.10894 0.94786 0.86269 1.00000
  La2 La 0.20567 0.59346 0.03074 1.00000
  La3 La 0.21060 0.06055 0.54745 1.00000
  La4 La 0.64498 0.66252 0.11210 1.00000
  La5 La 0.65954 0.17089 0.63214 1.00000
  La6 La 0.23728 0.44979 0.40599 1.00000
  La7 La 0.76272 0.55021 0.59401 1.00000
  La8 La 0.35502 0.33748 0.88790 1.00000
  La9 La 0.34046 0.82911 0.36786 1.00000
  La10 La 0.79433 0.40654 0.96926 1.00000
  La11 La 0.78940 0.93945 0.45255 1.00000
  La12 La 0.89106 0.05214 0.13731 1.00000
  Nd1 Nd 0.29678 0.21469 0.22272 1.00000
  Nd2 Nd 0.75184 0.31171 0.30797 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.24816 0.68829 0.69203 1.00000
  Nd5 Nd 0.70322 0.78531 0.77728 1.00000
  Ho1 Ho 0.07383 0.30757 0.71606 1.00000
  Ho2 Ho 0.92617 0.69243 0.28394 1.00000
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