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LaNd2HoMg

Alexandria ALEX

Alex-ID: agm005014545 · Space group: P2_1/m (#11)

Basic Information

Formula
LaNd2HoMg
Alex-ID
agm005014545
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
324.93
ų
Cell a
5.7167
Å
Cell b
6.3117
Å
Cell c
9.5943
Å
α angle
69.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd2HoMg
La
2.00 · 20.0%
Nd
4.00 · 40.0%
Ho
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
0.0181
eV/atom
Corrected total energy
-41.1092
eV
Raw total energy
-41.1092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
14.1487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1555_spg11

Decomposition

NdHo2 La3Nd5 LaNdMg2 Nd

Computed at

2022-07-04 14:33:07.305282

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: agm005014545).

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 agm005014545
data_agm005014545
_cell_length_a     5.71671
_cell_length_b     6.31175
_cell_length_c     9.59432
_cell_angle_alpha  69.81687
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.92880
_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 0.75000 0.35263 0.61187 1.00000
  La2 La 0.25000 0.64737 0.38813 1.00000
  Nd1 Nd 0.75000 0.74068 0.80446 1.00000
  Nd2 Nd 0.25000 0.25932 0.19554 1.00000
  Nd3 Nd 0.25000 0.01637 0.60887 1.00000
  Nd4 Nd 0.75000 0.98363 0.39113 1.00000
  Ho1 Ho 0.25000 0.84450 0.00204 1.00000
  Ho2 Ho 0.75000 0.15550 0.99796 1.00000
  Mg1 Mg 0.75000 0.58170 0.18988 1.00000
  Mg2 Mg 0.25000 0.41830 0.81012 1.00000
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