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Ac2Tb3Nd4

Alexandria ALEX

Alex-ID: agm005641590 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Tb3Nd4
Alex-ID
agm005641590
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
656.24
ų
Cell a
9.0067
Å
Cell b
8.8488
Å
Cell c
8.8541
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb3Nd4
Ac
4.00 · 22.2%
Tb
6.00 · 33.3%
Nd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
0.1378
eV/atom
Corrected total energy
-79.9268
eV
Raw total energy
-79.9268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Tb5Nd3 Ac Nd

Computed at

2023-06-27 16:23:13.527102

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: agm005641590).

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 agm005641590
data_agm005641590
_cell_length_a     9.00667
_cell_length_b     8.84877
_cell_length_c     8.85413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.57050
_cell_volume       656.23640
_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 0.54831 0.17625 0.34774 1.00000
  Ac2 Ac 0.95169 0.82375 0.84774 1.00000
  Ac3 Ac 0.45169 0.82375 0.65226 1.00000
  Ac4 Ac 0.04831 0.17625 0.15226 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.75172 0.24878 0.82629 1.00000
  Tb4 Tb 0.74828 0.75122 0.32629 1.00000
  Tb5 Tb 0.24828 0.75122 0.17371 1.00000
  Tb6 Tb 0.25172 0.24878 0.67371 1.00000
  Nd1 Nd 0.86830 0.08598 0.53751 1.00000
  Nd2 Nd 0.63170 0.91402 0.03751 1.00000
  Nd3 Nd 0.13170 0.91402 0.46249 1.00000
  Nd4 Nd 0.36830 0.08598 0.96249 1.00000
  Nd5 Nd 0.85399 0.48437 0.13683 1.00000
  Nd6 Nd 0.64601 0.51563 0.63683 1.00000
  Nd7 Nd 0.14601 0.51563 0.86317 1.00000
  Nd8 Nd 0.35399 0.48437 0.36317 1.00000
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