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Tb2Nd5HoTm

Alexandria ALEX

Alex-ID: agm005166005 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2Nd5HoTm
Alex-ID
agm005166005
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
616.66
ų
Cell a
5.6514
Å
Cell b
10.5919
Å
Cell c
10.6894
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd5HoTm
Tb
4.00 · 22.2%
Nd
10.00 · 55.6%
Ho
2.00 · 11.1%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
0.1433
eV/atom
Corrected total energy
-81.7738
eV
Raw total energy
-81.7738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
28.1301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

HoTm5 TbTm5 Tb2Nd3Ho Nd

Computed at

2023-01-16 13:33:34.690601

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: agm005166005).

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 agm005166005
data_agm005166005
_cell_length_a     5.65140
_cell_length_b     10.59185
_cell_length_c     10.68939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.47277
_cell_volume       616.66344
_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 0.88540 0.77080 0.80928 1.00000
  Tb2 Tb 0.11306 0.22611 0.73815 1.00000
  Tb3 Tb 0.11460 0.22920 0.30928 1.00000
  Tb4 Tb 0.88694 0.77389 0.23815 1.00000
  Nd1 Nd 0.38283 0.76566 0.02051 1.00000
  Nd2 Nd 0.72100 0.44200 0.81356 1.00000
  Nd3 Nd 0.48374 0.96748 0.74432 1.00000
  Nd4 Nd 0.29707 0.59414 0.70712 1.00000
  Nd5 Nd 0.98405 0.96810 0.51606 1.00000
  Nd6 Nd 0.61717 0.23434 0.52051 1.00000
  Nd7 Nd 0.27900 0.55800 0.31356 1.00000
  Nd8 Nd 0.51626 0.03252 0.24432 1.00000
  Nd9 Nd 0.70293 0.40586 0.20712 1.00000
  Nd10 Nd 0.01595 0.03190 0.01606 1.00000
  Ho1 Ho 0.59297 0.18595 0.96405 1.00000
  Ho2 Ho 0.40703 0.81405 0.46405 1.00000
  Tm1 Tm 0.80175 0.60349 0.51092 1.00000
  Tm2 Tm 0.19825 0.39651 0.01092 1.00000
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