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Tb5Nd2Y

Alexandria ALEX

Alex-ID: agm015921990 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb5Nd2Y
Alex-ID
agm015921990
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,047.65
ų
Cell a
7.2172
Å
Cell b
11.6257
Å
Cell c
12.4860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd2Y
Tb
20.00 · 62.5%
Nd
8.00 · 25.0%
Y
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-156.6132
eV
Raw total energy
-156.6132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
40.1186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_256_spg55

Decomposition

Tb5Y Tb5Nd3 NdY2

Computed at

2024-12-24 02:23:29

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: agm015921990).

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 agm015921990
data_agm015921990
_cell_length_a     7.21723
_cell_length_b     11.62574
_cell_length_c     12.48600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1047.64650
_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 0.74890 0.25043 0.66672 1.00000
  Tb2 Tb 0.74890 0.74957 0.33328 1.00000
  Tb3 Tb 0.25110 0.24957 0.16672 1.00000
  Tb4 Tb 0.25110 0.75043 0.83328 1.00000
  Tb5 Tb 0.25110 0.74957 0.33328 1.00000
  Tb6 Tb 0.25110 0.25043 0.66672 1.00000
  Tb7 Tb 0.74890 0.75043 0.83328 1.00000
  Tb8 Tb 0.74890 0.24957 0.16672 1.00000
  Tb9 Tb 0.50000 0.24880 0.91709 1.00000
  Tb10 Tb 0.50000 0.75120 0.08291 1.00000
  Tb11 Tb 0.50000 0.25120 0.41709 1.00000
  Tb12 Tb 0.50000 0.74880 0.58291 1.00000
  Tb13 Tb 0.00000 0.24908 0.91747 1.00000
  Tb14 Tb 0.00000 0.75092 0.08253 1.00000
  Tb15 Tb 0.00000 0.25092 0.41747 1.00000
  Tb16 Tb 0.00000 0.74908 0.58253 1.00000
  Tb17 Tb 0.74952 0.00000 0.00000 1.00000
  Tb18 Tb 0.25048 0.50000 0.50000 1.00000
  Tb19 Tb 0.25048 0.00000 0.00000 1.00000
  Tb20 Tb 0.74952 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00058 0.75118 1.00000
  Nd2 Nd 0.00000 0.99942 0.24882 1.00000
  Nd3 Nd 0.00000 0.49942 0.25118 1.00000
  Nd4 Nd 0.00000 0.50058 0.74882 1.00000
  Nd5 Nd 0.74950 0.00000 0.50000 1.00000
  Nd6 Nd 0.25050 0.50000 0.00000 1.00000
  Nd7 Nd 0.25050 0.00000 0.50000 1.00000
  Nd8 Nd 0.74950 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50031 0.74839 1.00000
  Y2 Y 0.50000 0.49969 0.25161 1.00000
  Y3 Y 0.50000 0.99969 0.24839 1.00000
  Y4 Y 0.50000 0.00031 0.75161 1.00000
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