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Ac5(Tb2Nd)2

Alexandria ALEX

Alex-ID: agm005647862 · Space group: C2/m (#12)

Basic Information

Formula
Ac5(Tb2Nd)2
Alex-ID
agm005647862
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
430.67
ų
Cell a
3.7650
Å
Cell b
9.0467
Å
Cell c
14.9551
Å
α angle
121.26
°
β angle
97.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(Tb2Nd)2
Ac
5.00 · 45.5%
Tb
4.00 · 36.4%
Nd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
0.1253
eV/atom
Corrected total energy
-47.2379
eV
Raw total energy
-47.2379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

Tb5Nd Tb5Nd3 Ac

Computed at

2023-06-22 06:07:21.897291

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: agm005647862).

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 agm005647862
data_agm005647862
_cell_length_a     3.76504
_cell_length_b     9.04665
_cell_length_c     14.95514
_cell_angle_alpha  121.26376
_cell_angle_beta   97.23145
_cell_angle_gamma  90.00000
_cell_volume       430.67025
_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 0.18188 0.88770 0.36376 1.00000
  Ac2 Ac 0.81812 0.11230 0.63624 1.00000
  Ac3 Ac 0.13398 0.22077 0.26795 1.00000
  Ac4 Ac 0.50000 0.00000 0.00000 1.00000
  Ac5 Ac 0.86602 0.77923 0.73205 1.00000
  Tb1 Tb 0.72580 0.62237 0.45161 1.00000
  Tb2 Tb 0.03716 0.72631 0.07432 1.00000
  Tb3 Tb 0.27420 0.37763 0.54839 1.00000
  Tb4 Tb 0.96284 0.27369 0.92568 1.00000
  Nd1 Nd 0.58509 0.48192 0.17018 1.00000
  Nd2 Nd 0.41491 0.51808 0.82982 1.00000
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