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Ac5Tb2Nd

Alexandria ALEX

Alex-ID: agm005947653 · Space group: Pbam (#55)

Basic Information

Formula
Ac5Tb2Nd
Alex-ID
agm005947653
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
641.68
ų
Cell a
5.4726
Å
Cell b
7.6588
Å
Cell c
15.3096
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Tb2Nd
Ac
10.00 · 62.5%
Tb
4.00 · 25.0%
Nd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
0.0381
eV/atom
Corrected total energy
-68.5490
eV
Raw total energy
-68.5490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
21.5425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Tb5Nd Tb5Nd3 Ac

Computed at

2023-09-02 00:11:41

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: agm005947653).

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 agm005947653
data_agm005947653
_cell_length_a     5.47262
_cell_length_b     7.65879
_cell_length_c     15.30959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       641.68013
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Ac3 Ac 0.00000 0.50891 0.75283 1.00000
  Ac4 Ac 0.00000 0.49109 0.24717 1.00000
  Ac5 Ac 0.00000 0.99109 0.25283 1.00000
  Ac6 Ac 0.00000 0.00891 0.74717 1.00000
  Ac7 Ac 0.50000 0.25770 0.87790 1.00000
  Ac8 Ac 0.50000 0.74230 0.12210 1.00000
  Ac9 Ac 0.50000 0.24230 0.37790 1.00000
  Ac10 Ac 0.50000 0.75770 0.62210 1.00000
  Tb1 Tb 0.50000 0.25506 0.62430 1.00000
  Tb2 Tb 0.50000 0.74494 0.37570 1.00000
  Tb3 Tb 0.50000 0.24494 0.12430 1.00000
  Tb4 Tb 0.50000 0.75506 0.87570 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
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