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Tb3(NdHo)4

Alexandria ALEX

Alex-ID: agm005704307 · Space group: Immm (#71)

Basic Information

Formula
Tb3(NdHo)4
Alex-ID
agm005704307
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
359.97
ų
Cell a
3.5949
Å
Cell b
5.0660
Å
Cell c
20.0051
Å
α angle
97.26
°
β angle
95.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(NdHo)4
Tb
3.00 · 27.3%
Nd
4.00 · 36.4%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0175
eV/atom
Corrected total energy
-51.1078
eV
Raw total energy
-51.1078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

TbNdHo4 Tb2Ho Tb2Nd3Ho

Computed at

2023-07-02 01:28:37.973078

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: agm005704307).

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 agm005704307
data_agm005704307
_cell_length_a     3.59494
_cell_length_b     5.06598
_cell_length_c     20.00507
_cell_angle_alpha  97.26126
_cell_angle_beta   95.07312
_cell_angle_gamma  90.00276
_cell_volume       359.96905
_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 0.63576 0.63575 0.27261 1.00000
  Tb2 Tb 0.36420 0.36427 0.72739 1.00000
  Tb3 Tb 0.00002 0.00002 0.00000 1.00000
  Nd1 Nd 0.54612 0.54487 0.09178 1.00000
  Nd2 Nd 0.45390 0.45516 0.90821 1.00000
  Nd3 Nd 0.81832 0.81770 0.63556 1.00000
  Nd4 Nd 0.18161 0.18233 0.36444 1.00000
  Ho1 Ho 0.09254 0.09020 0.18327 1.00000
  Ho2 Ho 0.27196 0.27219 0.54451 1.00000
  Ho3 Ho 0.72794 0.72784 0.45549 1.00000
  Ho4 Ho 0.90748 0.90983 0.81674 1.00000
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