Navigation

HEAS Data Platform · Materials Science Database

TbNd2Ag3

Alexandria ALEX

Alex-ID: agm017802736 · Space group: Imma (#74)

Basic Information

Formula
TbNd2Ag3
Alex-ID
agm017802736
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
309.47
ų
Cell a
9.1285
Å
Cell b
9.1285
Å
Cell c
7.4115
Å
α angle
66.09
°
β angle
113.91
°
γ angle
146.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2Ag3
Tb
2.00 · 16.7%
Nd
4.00 · 33.3%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-48.7392
eV
Raw total energy
-48.7392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
9.0341
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

TbNdAg2 NdAg

Computed at

2025-01-22 05:09:04

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: agm017802736).

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 agm017802736
data_agm017802736
_cell_length_a     9.12852
_cell_length_b     9.12852
_cell_length_c     7.41152
_cell_angle_alpha  66.08606
_cell_angle_beta   113.91394
_cell_angle_gamma  146.41881
_cell_volume       309.47332
_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 0.83463 0.16537 0.58472 1.00000
  Tb2 Tb 0.16537 0.83463 0.41528 1.00000
  Nd1 Nd 0.16810 0.83190 0.91805 1.00000
  Nd2 Nd 0.49747 0.50253 0.24743 1.00000
  Nd3 Nd 0.83190 0.16810 0.08195 1.00000
  Nd4 Nd 0.50253 0.49747 0.75257 1.00000
  Ag1 Ag 0.66956 0.33044 0.18728 1.00000
  Ag2 Ag 0.33042 0.66958 0.34822 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.33044 0.66956 0.81272 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
  Ag6 Ag 0.66958 0.33042 0.65178 1.00000
Get direct link