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Tb2NdAg3

Alexandria ALEX

Alex-ID: agm018706325 · Space group: Imma (#74)

Basic Information

Formula
Tb2NdAg3
Alex-ID
agm018706325
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
301.09
ų
Cell a
9.0350
Å
Cell b
9.0350
Å
Cell c
9.0350
Å
α angle
146.49
°
β angle
131.73
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdAg3
Tb
4.00 · 33.3%
Nd
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.2901
eV/atom
Corrected total energy
-48.6632
eV
Raw total energy
-48.6632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
8.7528
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_4637_spg74

Decomposition

Tb4NdAg5 TbNdAg2

Computed at

2024-12-02 19:24:05

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: agm018706325).

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 agm018706325
data_agm018706325
_cell_length_a     9.03501
_cell_length_b     9.03501
_cell_length_c     9.03501
_cell_angle_alpha  146.49073
_cell_angle_beta   131.73190
_cell_angle_gamma  60.03688
_cell_volume       301.08510
_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 0.91573 0.16573 0.75000 1.00000
  Tb2 Tb 0.25243 0.50243 0.75000 1.00000
  Tb3 Tb 0.08427 0.83427 0.25000 1.00000
  Tb4 Tb 0.74757 0.49757 0.25000 1.00000
  Nd1 Nd 0.58198 0.83198 0.75000 1.00000
  Nd2 Nd 0.41802 0.16802 0.25000 1.00000
  Ag1 Ag 0.68041 0.66363 0.01678 1.00000
  Ag2 Ag 0.85315 0.33637 0.51678 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.31959 0.33637 0.98322 1.00000
  Ag5 Ag 0.50000 0.00000 0.50000 1.00000
  Ag6 Ag 0.14685 0.66363 0.48322 1.00000
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