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Tb3NdH

Alexandria ALEX

Alex-ID: agm073032097 · Space group: Immm (#71)

Basic Information

Formula
Tb3NdH
Alex-ID
agm073032097
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
129.42
ų
Cell a
6.1818
Å
Cell b
6.1818
Å
Cell c
6.1818
Å
α angle
131.77
°
β angle
131.40
°
γ angle
70.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3NdH
Tb
3.00 · 60.0%
Nd
1.00 · 20.0%
H
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.1736
eV/atom
Corrected total energy
-22.7770
eV
Raw total energy
-22.7770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_22_spg71

Decomposition

Tb5Nd3 Tb5Nd TbH2

Computed at

2024-10-29 02:02:05

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: agm073032097).

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 agm073032097
data_agm073032097
_cell_length_a     6.18178
_cell_length_b     6.18178
_cell_length_c     6.18178
_cell_angle_alpha  131.77179
_cell_angle_beta   131.40425
_cell_angle_gamma  70.88090
_cell_volume       129.42184
_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 0.74945 0.24945 0.50000 1.00000
  Tb2 Tb 0.25055 0.75055 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
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