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Ac8Tb2Nd

Alexandria ALEX

Alex-ID: agm005877147 · Space group: C2/m (#12)

Basic Information

Formula
Ac8Tb2Nd
Alex-ID
agm005877147
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
502.87
ų
Cell a
6.2308
Å
Cell b
9.1161
Å
Cell c
9.1161
Å
α angle
84.97
°
β angle
80.56
°
γ angle
80.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Tb2Nd
Ac
8.00 · 72.7%
Tb
2.00 · 18.2%
Nd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3579
eV/atom
Formation energy
0.3568
eV/atom
Corrected total energy
-42.9795
eV
Raw total energy
-42.9795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_276_spg12

Decomposition

Tb5Nd Tb5Nd3 Ac

Computed at

2023-09-27 17:35:06

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: agm005877147).

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 agm005877147
data_agm005877147
_cell_length_a     6.23081
_cell_length_b     9.11607
_cell_length_c     9.11607
_cell_angle_alpha  84.96507
_cell_angle_beta   80.55641
_cell_angle_gamma  80.55641
_cell_volume       502.87155
_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 0.80975 0.14283 0.63460 1.00000
  Ac2 Ac 0.19025 0.36540 0.85717 1.00000
  Ac3 Ac 0.49335 0.14325 0.14325 1.00000
  Ac4 Ac 0.50665 0.85675 0.85675 1.00000
  Ac5 Ac 0.80975 0.63460 0.14283 1.00000
  Ac6 Ac 0.19025 0.85717 0.36540 1.00000
  Ac7 Ac 0.29277 0.42022 0.42022 1.00000
  Ac8 Ac 0.70723 0.57978 0.57978 1.00000
  Tb1 Tb 0.91911 0.26212 0.26212 1.00000
  Tb2 Tb 0.08089 0.73788 0.73788 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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