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LaTb(Nd2Ho)2

Alexandria ALEX

Alex-ID: agm004865263 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LaTb(Nd2Ho)2
Alex-ID
agm004865263
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
271.65
ų
Cell a
3.6507
Å
Cell b
12.0268
Å
Cell c
6.2858
Å
α angle
79.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb(Nd2Ho)2
La
1.00 · 12.5%
Tb
1.00 · 12.5%
Nd
4.00 · 50.0%
Ho
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-37.6366
eV
Raw total energy
-37.6366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
11.5387
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_449_spg10

Decomposition

La3Nd5 Tb2Nd3Ho Nd NdHo2

Computed at

2022-07-16 18:47:43.238589

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: agm004865263).

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 agm004865263
data_agm004865263
_cell_length_a     3.65066
_cell_length_b     12.02685
_cell_length_c     6.28581
_cell_angle_alpha  79.83596
_cell_angle_beta   89.99984
_cell_angle_gamma  89.99964
_cell_volume       271.65326
_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
  Tb1 Tb 0.00000 0.49999 0.50000 1.00000
  Nd1 Nd 0.00000 0.75502 0.74810 1.00000
  Nd2 Nd 1.00000 0.24498 0.25190 1.00000
  Nd3 Nd 0.50000 0.75299 0.24944 1.00000
  Nd4 Nd 0.50000 0.24701 0.75056 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
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