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Tb2NdYHo5

Alexandria ALEX

Alex-ID: agm005146492 · Space group: I4/mcm (#140)

Basic Information

Formula
Tb2NdYHo5
Alex-ID
agm005146492
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
585.26
ų
Cell a
8.9040
Å
Cell b
8.9040
Å
Cell c
9.7023
Å
α angle
117.31
°
β angle
117.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdYHo5
Tb
4.00 · 22.2%
Nd
2.00 · 11.1%
Y
2.00 · 11.1%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2920
eV/atom
Formation energy
0.2863
eV/atom
Corrected total energy
-81.6322
eV
Raw total energy
-81.6322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

TbNdHo4 Tb5YHo12 Tb2Nd3Ho NdY2

Computed at

2023-01-19 20:31:26.057330

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: agm005146492).

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 agm005146492
data_agm005146492
_cell_length_a     8.90401
_cell_length_b     8.90401
_cell_length_c     9.70231
_cell_angle_alpha  117.31359
_cell_angle_beta   117.31359
_cell_angle_gamma  90.00000
_cell_volume       585.25643
_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 0.11290 0.38710 0.00000 1.00000
  Tb2 Tb 0.61290 0.11290 1.00000 1.00000
  Tb3 Tb 0.38710 0.88710 0.00000 1.00000
  Tb4 Tb 0.88710 0.61290 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Ho1 Ho 0.92587 0.42587 0.26464 1.00000
  Ho2 Ho 0.66123 0.16123 0.73536 1.00000
  Ho3 Ho 0.07413 0.57413 0.73536 1.00000
  Ho4 Ho 0.16123 0.07413 0.73536 1.00000
  Ho5 Ho 0.57413 0.66123 0.73536 1.00000
  Ho6 Ho 0.83877 0.92587 0.26464 1.00000
  Ho7 Ho 0.42587 0.33877 0.26464 1.00000
  Ho8 Ho 0.33877 0.83877 0.26464 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
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