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Tb2Nd3Y8

Alexandria ALEX

Alex-ID: agm005603501 · Space group: Immm (#71)

Basic Information

Formula
Tb2Nd3Y8
Alex-ID
agm005603501
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
439.10
ų
Cell a
5.6577
Å
Cell b
6.9593
Å
Cell c
12.0177
Å
α angle
106.83
°
β angle
103.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd3Y8
Tb
2.00 · 15.4%
Nd
3.00 · 23.1%
Y
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
0.1397
eV/atom
Corrected total energy
-73.4708
eV
Raw total energy
-73.4707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_363_spg71

Decomposition

TbNdY4 Tb5Y NdY2

Computed at

2023-06-16 17:58:33.986618

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: agm005603501).

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 agm005603501
data_agm005603501
_cell_length_a     5.65774
_cell_length_b     6.95928
_cell_length_c     12.01775
_cell_angle_alpha  106.83071
_cell_angle_beta   103.56583
_cell_angle_gamma  90.00005
_cell_volume       439.10478
_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 0.72268 0.72242 0.44484 1.00000
  Tb2 Tb 0.27732 0.27758 0.55516 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 1.00000 0.27414 1.00000 1.00000
  Nd3 Nd 0.00000 0.72586 0.00000 1.00000
  Y1 Y 0.42445 0.42474 0.84947 1.00000
  Y2 Y 0.57555 0.57526 0.15053 1.00000
  Y3 Y 0.31149 0.81170 0.62340 1.00000
  Y4 Y 0.68851 0.18830 0.37660 1.00000
  Y5 Y 0.15367 0.89175 0.30644 1.00000
  Y6 Y 0.15367 0.41468 0.30644 1.00000
  Y7 Y 0.84633 0.58532 0.69356 1.00000
  Y8 Y 0.84633 0.10825 0.69356 1.00000
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