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Ac4TbNd6

Alexandria ALEX

Alex-ID: agm006090664 · Space group: I-42m (#121)

Basic Information

Formula
Ac4TbNd6
Alex-ID
agm006090664
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
435.20
ų
Cell a
9.8181
Å
Cell b
9.8181
Å
Cell c
9.8181
Å
α angle
62.47
°
β angle
136.98
°
γ angle
136.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4TbNd6
Ac
4.00 · 36.4%
Tb
1.00 · 9.1%
Nd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2484
eV/atom
Formation energy
0.2477
eV/atom
Corrected total energy
-46.9754
eV
Raw total energy
-46.9754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_191_spg121

Decomposition

Tb5Nd3 Ac Nd

Computed at

2023-10-06 23:23:43

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: agm006090664).

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 agm006090664
data_agm006090664
_cell_length_a     9.81809
_cell_length_b     9.81809
_cell_length_c     9.81809
_cell_angle_alpha  62.47018
_cell_angle_beta   136.97912
_cell_angle_gamma  136.97912
_cell_volume       435.19507
_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
  Ac1 Ac 1.00000 0.62627 0.01431 1.00000
  Ac2 Ac 0.38804 0.37373 0.37373 1.00000
  Ac3 Ac 1.00000 0.01431 0.62627 1.00000
  Ac4 Ac 0.61196 0.98569 0.98569 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.77168 0.43305 1.00000
  Nd2 Nd 1.00000 0.43305 0.77168 1.00000
  Nd3 Nd 0.33863 0.56695 0.56695 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  Nd5 Nd 0.66137 0.22832 0.22832 1.00000
  Nd6 Nd 0.50000 0.00000 0.50000 1.00000
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