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LaNd4Ho2Mg

Alexandria ALEX

Alex-ID: agm004863932 · Space group: P4/mmm (#123)

Basic Information

Formula
LaNd4Ho2Mg
Alex-ID
agm004863932
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
263.95
ų
Cell a
5.9056
Å
Cell b
9.5997
Å
Cell c
5.9002
Å
α angle
52.10
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd4Ho2Mg
La
1.00 · 12.5%
Nd
4.00 · 50.0%
Ho
2.00 · 25.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
0.0706
eV/atom
Corrected total energy
-34.2037
eV
Raw total energy
-34.2037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6184
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABC2D4_268_spg115

Decomposition

NdHo2 La3Nd5 LaNdMg2 Nd

Computed at

2023-01-26 06:52:26.840988

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: agm004863932).

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 agm004863932
data_agm004863932
_cell_length_a     5.90560
_cell_length_b     9.59972
_cell_length_c     5.90019
_cell_angle_alpha  52.10060
_cell_angle_beta   89.99032
_cell_angle_gamma  89.99514
_cell_volume       263.94617
_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 0.50000 0.50000 1.00000 1.00000
  Nd1 Nd 0.00000 0.74696 0.75333 1.00000
  Nd2 Nd 0.99999 0.25304 0.24667 1.00000
  Nd3 Nd 0.50000 0.74660 0.25352 1.00000
  Nd4 Nd 0.50000 0.25340 0.74648 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.49999 0.50000 1.00000
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