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Tb2NdCu2

Alexandria ALEX

Alex-ID: agm003399313 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb2NdCu2
Alex-ID
agm003399313
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
252.16
ų
Cell a
4.6840
Å
Cell b
5.0022
Å
Cell c
10.8407
Å
α angle
96.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdCu2
Tb
4.00 · 40.0%
Nd
2.00 · 20.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.0783
eV/atom
Corrected total energy
-45.4969
eV
Raw total energy
-45.4969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1424_spg11

Decomposition

Nd TbCu

Computed at

2022-02-10 06:17:33.020274

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: agm003399313).

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 agm003399313
data_agm003399313
_cell_length_a     4.68402
_cell_length_b     5.00223
_cell_length_c     10.84067
_cell_angle_alpha  96.89802
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.16426
_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 0.25000 0.84510 0.88532 1.00000
  Tb2 Tb 0.75000 0.15490 0.11468 1.00000
  Tb3 Tb 0.25000 0.25112 0.50587 1.00000
  Tb4 Tb 0.75000 0.74888 0.49413 1.00000
  Nd1 Nd 0.25000 0.69235 0.24372 1.00000
  Nd2 Nd 0.75000 0.30765 0.75628 1.00000
  Cu1 Cu 0.25000 0.78451 0.63359 1.00000
  Cu2 Cu 0.75000 0.21549 0.36641 1.00000
  Cu3 Cu 0.25000 0.37710 0.99535 1.00000
  Cu4 Cu 0.75000 0.62290 0.00465 1.00000
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