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Tb4Nd7Ho

Alexandria ALEX

Alex-ID: agm003669996 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Nd7Ho
Alex-ID
agm003669996
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
417.45
ų
Cell a
6.0605
Å
Cell b
11.7463
Å
Cell c
6.7839
Å
α angle
83.56
°
β angle
63.47
°
γ angle
75.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd7Ho
Tb
4.00 · 33.3%
Nd
7.00 · 58.3%
Ho
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2638
eV/atom
Formation energy
0.2586
eV/atom
Corrected total energy
-53.4111
eV
Raw total energy
-53.4111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
18.2633
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb5Nd3 Tb2Nd3Ho Nd

Computed at

2022-04-20 13:50:47.404579

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: agm003669996).

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 agm003669996
data_agm003669996
_cell_length_a     6.06047
_cell_length_b     11.74635
_cell_length_c     6.78386
_cell_angle_alpha  83.56274
_cell_angle_beta   63.46893
_cell_angle_gamma  75.05020
_cell_volume       417.44823
_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 0.64314 0.22339 0.49032 1.00000
  Tb2 Tb 0.35686 0.77661 0.50968 1.00000
  Tb3 Tb 0.75851 0.67848 0.80450 1.00000
  Tb4 Tb 0.24149 0.32152 0.19550 1.00000
  Nd1 Nd 0.78888 0.92105 0.50118 1.00000
  Nd2 Nd 0.21112 0.07895 0.49882 1.00000
  Nd3 Nd 0.06181 0.68080 0.19557 1.00000
  Nd4 Nd 0.93819 0.31920 0.80443 1.00000
  Nd5 Nd 0.36939 0.50084 0.76039 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.63061 0.49916 0.23961 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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