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Ac8(TbNd)3

Alexandria ALEX

Alex-ID: agm005692371 · Space group: C2/m (#12)

Basic Information

Formula
Ac8(TbNd)3
Alex-ID
agm005692371
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
578.15
ų
Cell a
6.3428
Å
Cell b
9.7076
Å
Cell c
9.7076
Å
α angle
89.70
°
β angle
79.63
°
γ angle
79.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8(TbNd)3
Ac
8.00 · 57.1%
Tb
3.00 · 21.4%
Nd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.2198
eV/atom
Formation energy
0.2182
eV/atom
Corrected total energy
-58.0262
eV
Raw total energy
-58.0262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
21.9045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_44_spg12

Decomposition

Tb5Nd3 Ac Nd

Computed at

2023-06-29 10:51:13.981163

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: agm005692371).

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 agm005692371
data_agm005692371
_cell_length_a     6.34278
_cell_length_b     9.70759
_cell_length_c     9.70759
_cell_angle_alpha  89.69744
_cell_angle_beta   79.63474
_cell_angle_gamma  79.63475
_cell_volume       578.15068
_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 0.55942 0.10801 0.63244 1.00000
  Ac2 Ac 0.44058 0.89199 0.36756 1.00000
  Ac3 Ac 0.55942 0.63244 0.10801 1.00000
  Ac4 Ac 0.44058 0.36756 0.89199 1.00000
  Ac5 Ac 0.93814 0.77830 0.51848 1.00000
  Ac6 Ac 0.06186 0.22170 0.48152 1.00000
  Ac7 Ac 0.93814 0.51848 0.77830 1.00000
  Ac8 Ac 0.06186 0.48152 0.22170 1.00000
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.86750 0.13250 1.00000
  Tb3 Tb 1.00000 0.13250 0.86750 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.65380 0.22811 0.22811 1.00000
  Nd3 Nd 0.34620 0.77189 0.77189 1.00000
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