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TbNd4Ho2Er

Alexandria ALEX

Alex-ID: agm004866735 · Space group: P4/mmm (#123)

Basic Information

Formula
TbNd4Ho2Er
Alex-ID
agm004866735
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
264.51
ų
Cell a
5.1410
Å
Cell b
5.1134
Å
Cell c
11.2887
Å
α angle
63.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd4Ho2Er
Tb
1.00 · 12.5%
Nd
4.00 · 50.0%
Ho
2.00 · 25.0%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-37.2882
eV
Raw total energy
-37.2882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
10.6896
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Nd3(HoEr2)2 Nd3(Ho2Er)2 Tb2Nd3Ho Nd

Computed at

2023-01-27 10:46:10.981606

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: agm004866735).

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 agm004866735
data_agm004866735
_cell_length_a     5.14096
_cell_length_b     5.11338
_cell_length_c     11.28867
_cell_angle_alpha  63.04362
_cell_angle_beta   89.99985
_cell_angle_gamma  89.99987
_cell_volume       264.51142
_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 0.75092 0.74921 1.00000
  Nd2 Nd 1.00000 0.24908 0.25079 1.00000
  Nd3 Nd 0.50000 0.74891 0.25090 1.00000
  Nd4 Nd 0.50000 0.25109 0.74910 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.49999 0.50000 1.00000
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