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TbNd3Ho4

Alexandria ALEX

Alex-ID: agm012579372 · Space group: C2/m (#12)

Basic Information

Formula
TbNd3Ho4
Alex-ID
agm012579372
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.80
ų
Cell a
12.1066
Å
Cell b
12.1066
Å
Cell c
6.2270
Å
α angle
75.08
°
β angle
75.08
°
γ angle
17.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd3Ho4
Tb
1.00 · 12.5%
Nd
3.00 · 37.5%
Ho
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.0036
eV/atom
Corrected total energy
-37.2926
eV
Raw total energy
-37.2926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
8.7368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_215_spg10

Decomposition

NdHo2 Nd2Ho7 Tb2Nd3Ho

Computed at

2024-07-22 00:15:27.501431

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: agm012579372).

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 agm012579372
data_agm012579372
_cell_length_a     12.10659
_cell_length_b     12.10659
_cell_length_c     6.22700
_cell_angle_alpha  75.08078
_cell_angle_beta   75.08078
_cell_angle_gamma  17.14663
_cell_volume       259.79629
_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
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.74982 0.74982 0.75011 1.00000
  Nd3 Nd 0.25018 0.25018 0.24989 1.00000
  Ho1 Ho 0.37543 0.37543 0.46052 1.00000
  Ho2 Ho 0.62457 0.62457 0.53948 1.00000
  Ho3 Ho 0.12434 0.12434 0.03844 1.00000
  Ho4 Ho 0.87566 0.87566 0.96156 1.00000
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