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TbNd4Sm2Ho

Alexandria ALEX

Alex-ID: agm004866254 · Space group: P4/mmm (#123)

Basic Information

Formula
TbNd4Sm2Ho
Alex-ID
agm004866254
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
271.00
ų
Cell a
5.1605
Å
Cell b
5.1381
Å
Cell c
11.4485
Å
α angle
63.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd4Sm2Ho
Tb
1.00 · 12.5%
Nd
4.00 · 50.0%
Sm
2.00 · 25.0%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-37.6098
eV
Raw total energy
-37.6098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
10.8864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Nd3Sm5 Nd3SmHo4 Tb2Nd3Ho Nd

Computed at

2023-01-27 10:30:47.335784

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: agm004866254).

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 agm004866254
data_agm004866254
_cell_length_a     5.16050
_cell_length_b     5.13806
_cell_length_c     11.44851
_cell_angle_alpha  63.22210
_cell_angle_beta   89.99960
_cell_angle_gamma  89.99967
_cell_volume       271.00316
_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 1.00000 1.00000
  Nd1 Nd 0.00000 0.75143 0.74901 1.00000
  Nd2 Nd 1.00000 0.24857 0.25099 1.00000
  Nd3 Nd 0.50000 0.74966 0.25011 1.00000
  Nd4 Nd 0.50000 0.25035 0.74989 1.00000
  Sm1 Sm 0.00000 0.00000 1.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.49999 0.50000 1.00000
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