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Tb2NdYAg4

Alexandria ALEX

Alex-ID: agm045556844 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb2NdYAg4
Alex-ID
agm045556844
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
397.47
ų
Cell a
7.3814
Å
Cell b
7.3814
Å
Cell c
7.2949
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdYAg4
Tb
4.00 · 25.0%
Nd
2.00 · 12.5%
Y
2.00 · 12.5%
Ag
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.3015
eV/atom
Corrected total energy
-68.6343
eV
Raw total energy
-68.6343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.8831
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

Tb4YAg5 TbNdAg2 TbY4Ag5

Computed at

2025-01-17 07:06:31

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: agm045556844).

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 agm045556844
data_agm045556844
_cell_length_a     7.38142
_cell_length_b     7.38142
_cell_length_c     7.29493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.46706
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.25836 0.25836 0.25000 1.00000
  Ag2 Ag 0.25836 0.25836 0.75000 1.00000
  Ag3 Ag 0.74164 0.74164 0.25000 1.00000
  Ag4 Ag 0.74164 0.74164 0.75000 1.00000
  Ag5 Ag 0.25836 0.74164 0.25000 1.00000
  Ag6 Ag 0.74164 0.25836 0.25000 1.00000
  Ag7 Ag 0.25836 0.74164 0.75000 1.00000
  Ag8 Ag 0.74164 0.25836 0.75000 1.00000
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