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Tb2Nd3Y2

Alexandria ALEX

Alex-ID: agm009793464 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Nd3Y2
Alex-ID
agm009793464
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.01
ų
Cell a
6.2503
Å
Cell b
6.2503
Å
Cell c
8.0850
Å
α angle
82.56
°
β angle
82.56
°
γ angle
48.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd3Y2
Tb
2.00 · 28.6%
Nd
3.00 · 42.9%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-36.3749
eV
Raw total energy
-36.3749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

Tb5Nd3 NdY2 Nd

Computed at

2024-05-15 23:01:36.207542

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: agm009793464).

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 agm009793464
data_agm009793464
_cell_length_a     6.25031
_cell_length_b     6.25031
_cell_length_c     8.08505
_cell_angle_alpha  82.56169
_cell_angle_beta   82.56169
_cell_angle_gamma  48.45753
_cell_volume       234.01094
_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 0.71494 0.71494 0.35880 1.00000
  Tb2 Tb 0.28506 0.28506 0.64120 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.85653 0.85653 0.92847 1.00000
  Nd3 Nd 0.14347 0.14347 0.07153 1.00000
  Y1 Y 0.57134 0.57134 0.78404 1.00000
  Y2 Y 0.42866 0.42866 0.21596 1.00000
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