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Tb5(Nd6Y)2

Alexandria ALEX

Alex-ID: agm005647982 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(Nd6Y)2
Alex-ID
agm005647982
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
661.21
ų
Cell a
10.3720
Å
Cell b
9.4629
Å
Cell c
8.0586
Å
α angle
88.36
°
β angle
90.00
°
γ angle
123.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(Nd6Y)2
Tb
5.00 · 26.3%
Nd
12.00 · 63.2%
Y
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
0.1317
eV/atom
Corrected total energy
-90.8544
eV
Raw total energy
-90.8544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

Tb5Nd3 NdY2 Nd

Computed at

2023-06-26 13:50:19.816897

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: agm005647982).

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 agm005647982
data_agm005647982
_cell_length_a     10.37198
_cell_length_b     9.46294
_cell_length_c     8.05859
_cell_angle_alpha  88.35979
_cell_angle_beta   90.00000
_cell_angle_gamma  123.23206
_cell_volume       661.20564
_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 0.24536 0.49072 0.51213 1.00000
  Tb2 Tb 0.34990 0.69979 0.08514 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.65010 0.30021 0.91486 1.00000
  Tb5 Tb 0.75464 0.50928 0.48787 1.00000
  Nd1 Nd 0.85094 0.70189 0.11848 1.00000
  Nd2 Nd 0.03871 0.61922 0.79396 1.00000
  Nd3 Nd 0.58052 0.61922 0.79396 1.00000
  Nd4 Nd 0.16791 0.78802 0.38833 1.00000
  Nd5 Nd 0.62012 0.78802 0.38833 1.00000
  Nd6 Nd 0.44837 0.89674 0.70977 1.00000
  Nd7 Nd 0.55163 0.10326 0.29023 1.00000
  Nd8 Nd 0.83209 0.21198 0.61167 1.00000
  Nd9 Nd 0.37988 0.21198 0.61167 1.00000
  Nd10 Nd 0.96129 0.38078 0.20604 1.00000
  Nd11 Nd 0.41948 0.38078 0.20604 1.00000
  Nd12 Nd 0.14906 0.29811 0.88152 1.00000
  Y1 Y 0.75451 1.00000 0.00000 1.00000
  Y2 Y 0.24549 0.00000 1.00000 1.00000
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