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Ac12Tb2Nd5

Alexandria ALEX

Alex-ID: agm005676477 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Tb2Nd5
Alex-ID
agm005676477
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
785.54
ų
Cell a
6.6746
Å
Cell b
11.4914
Å
Cell c
11.4914
Å
α angle
66.20
°
β angle
79.08
°
γ angle
79.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Tb2Nd5
Ac
12.00 · 63.2%
Tb
2.00 · 10.5%
Nd
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
0.1151
eV/atom
Corrected total energy
-80.2407
eV
Raw total energy
-80.2407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.4220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_43_spg12

Decomposition

Tb5Nd3 Ac Nd

Computed at

2023-06-26 01:55:18.720279

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: agm005676477).

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 agm005676477
data_agm005676477
_cell_length_a     6.67464
_cell_length_b     11.49136
_cell_length_c     11.49136
_cell_angle_alpha  66.19728
_cell_angle_beta   79.08095
_cell_angle_gamma  79.08094
_cell_volume       785.53831
_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 0.01623 0.89242 0.89242 1.00000
  Ac2 Ac 0.20274 0.54394 0.06444 1.00000
  Ac3 Ac 0.20274 0.06444 0.54394 1.00000
  Ac4 Ac 0.62832 0.65083 0.14595 1.00000
  Ac5 Ac 0.62832 0.14595 0.65083 1.00000
  Ac6 Ac 0.27309 0.43936 0.43936 1.00000
  Ac7 Ac 0.72691 0.56064 0.56064 1.00000
  Ac8 Ac 0.37168 0.34917 0.85405 1.00000
  Ac9 Ac 0.37168 0.85405 0.34917 1.00000
  Ac10 Ac 0.79726 0.45606 0.93556 1.00000
  Ac11 Ac 0.79726 0.93556 0.45606 1.00000
  Ac12 Ac 0.98377 0.10758 0.10758 1.00000
  Tb1 Tb 0.00000 0.24187 0.75813 1.00000
  Tb2 Tb 1.00000 0.75813 0.24187 1.00000
  Nd1 Nd 0.43427 0.21294 0.21294 1.00000
  Nd2 Nd 0.85769 0.31338 0.31338 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.14231 0.68662 0.68662 1.00000
  Nd5 Nd 0.56573 0.78706 0.78706 1.00000
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