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Tb2Nd5HoTh

Alexandria ALEX

Alex-ID: agm005166133 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2Nd5HoTh
Alex-ID
agm005166133
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
626.51
ų
Cell a
5.4253
Å
Cell b
11.2331
Å
Cell c
10.5938
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd5HoTh
Tb
4.00 · 22.2%
Nd
10.00 · 55.6%
Ho
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
0.1441
eV/atom
Corrected total energy
-87.6616
eV
Raw total energy
-87.6616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
25.6048
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Tb2Th3 Tb2Nd3Ho Nd HoTh

Computed at

2023-01-16 14:35:55.330457

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: agm005166133).

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 agm005166133
data_agm005166133
_cell_length_a     5.42531
_cell_length_b     11.23312
_cell_length_c     10.59383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.97434
_cell_volume       626.51438
_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 0.88700 0.77401 0.75438 1.00000
  Tb2 Tb 0.11298 0.22595 0.76202 1.00000
  Tb3 Tb 0.11300 0.22599 0.25438 1.00000
  Tb4 Tb 0.88702 0.77405 0.26202 1.00000
  Nd1 Nd 0.37397 0.74794 0.00822 1.00000
  Nd2 Nd 0.72210 0.44420 0.81536 1.00000
  Nd3 Nd 0.50002 0.00004 0.75824 1.00000
  Nd4 Nd 0.27785 0.55570 0.70096 1.00000
  Nd5 Nd 0.00205 0.00409 0.50828 1.00000
  Nd6 Nd 0.62603 0.25206 0.50822 1.00000
  Nd7 Nd 0.27790 0.55580 0.31536 1.00000
  Nd8 Nd 0.49998 0.99996 0.25824 1.00000
  Nd9 Nd 0.72215 0.44430 0.20096 1.00000
  Nd10 Nd 0.99795 0.99591 0.00828 1.00000
  Ho1 Ho 0.60200 0.20399 0.00832 1.00000
  Ho2 Ho 0.39800 0.79601 0.50832 1.00000
  Th1 Th 0.78730 0.57460 0.50819 1.00000
  Th2 Th 0.21270 0.42540 0.00819 1.00000
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