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Tb5Nd2AgRh2

Alexandria ALEX

Alex-ID: agm032201619 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb5Nd2AgRh2
Alex-ID
agm032201619
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
540.65
ų
Cell a
3.7542
Å
Cell b
12.0001
Å
Cell c
12.0010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Nd2AgRh2
Tb
10.00 · 50.0%
Nd
4.00 · 20.0%
Ag
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.4529
eV/atom
Corrected total energy
-109.5794
eV
Raw total energy
-109.5794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
22.6638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Nd4AgRh Tb5Rh3 Tb4AgRh Nd

Computed at

2025-03-07 08:03:43

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: agm032201619).

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 agm032201619
data_agm032201619
_cell_length_a     3.75416
_cell_length_b     12.00009
_cell_length_c     12.00102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.64842
_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 0.94295 0.29271 1.00000
  Tb2 Tb 0.00000 0.05705 0.70729 1.00000
  Tb3 Tb 0.00000 0.20732 0.44258 1.00000
  Tb4 Tb 0.00000 0.55705 0.79271 1.00000
  Tb5 Tb 0.00000 0.79268 0.55742 1.00000
  Tb6 Tb 0.00000 0.44295 0.20729 1.00000
  Tb7 Tb 0.00000 0.29268 0.94258 1.00000
  Tb8 Tb 0.00000 0.70732 0.05742 1.00000
  Tb9 Tb 0.00000 0.00000 0.00000 1.00000
  Tb10 Tb 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.81562 0.81595 1.00000
  Nd2 Nd 0.50000 0.18438 0.18405 1.00000
  Nd3 Nd 0.50000 0.68438 0.31595 1.00000
  Nd4 Nd 0.50000 0.31562 0.68405 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.36910 0.36890 1.00000
  Rh2 Rh 0.50000 0.63090 0.63110 1.00000
  Rh3 Rh 0.50000 0.13090 0.86890 1.00000
  Rh4 Rh 0.50000 0.86910 0.13110 1.00000
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