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Tb4Nd2Ho3

Alexandria ALEX

Alex-ID: agm003333508 · Space group: C2/c (#15)

Basic Information

Formula
Tb4Nd2Ho3
Alex-ID
agm003333508
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
580.91
ų
Cell a
6.1593
Å
Cell b
11.2874
Å
Cell c
11.2874
Å
α angle
62.17
°
β angle
62.06
°
γ angle
62.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd2Ho3
Tb
8.00 · 44.4%
Nd
4.00 · 22.2%
Ho
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
0.0932
eV/atom
Corrected total energy
-81.9420
eV
Raw total energy
-81.9420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.7580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

TbNdHo4 Tb2Ho Tb2Nd3Ho

Computed at

2022-01-29 22:27:22.852088

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: agm003333508).

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 agm003333508
data_agm003333508
_cell_length_a     6.15934
_cell_length_b     11.28737
_cell_length_c     11.28737
_cell_angle_alpha  62.16869
_cell_angle_beta   62.06266
_cell_angle_gamma  62.06266
_cell_volume       580.90736
_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 0.42094 0.90670 0.18712 1.00000
  Tb2 Tb 0.07906 0.81288 0.09330 1.00000
  Tb3 Tb 0.57906 0.09330 0.81288 1.00000
  Tb4 Tb 0.92094 0.18712 0.90670 1.00000
  Tb5 Tb 0.08328 0.14551 0.42329 1.00000
  Tb6 Tb 0.41672 0.57671 0.85449 1.00000
  Tb7 Tb 0.91672 0.85449 0.57671 1.00000
  Tb8 Tb 0.58328 0.42329 0.14551 1.00000
  Nd1 Nd 0.42189 0.23454 0.52237 1.00000
  Nd2 Nd 0.07811 0.47763 0.76547 1.00000
  Nd3 Nd 0.57811 0.76546 0.47763 1.00000
  Nd4 Nd 0.92189 0.52237 0.23453 1.00000
  Ho1 Ho 0.76215 0.06691 0.26337 1.00000
  Ho2 Ho 0.73785 0.73663 0.93309 1.00000
  Ho3 Ho 0.23785 0.93309 0.73663 1.00000
  Ho4 Ho 0.26215 0.26337 0.06691 1.00000
  Ho5 Ho 0.25000 0.59862 0.40138 1.00000
  Ho6 Ho 0.75000 0.40138 0.59862 1.00000
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