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Ac3Tb3Nd5

Alexandria ALEX

Alex-ID: agm005685976 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ac3Tb3Nd5
Alex-ID
agm005685976
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
500.40
ų
Cell a
6.1158
Å
Cell b
9.7200
Å
Cell c
9.7200
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Tb3Nd5
Ac
3.00 · 27.3%
Tb
3.00 · 27.3%
Nd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.6855
eV/atom
Formation energy
0.6835
eV/atom
Corrected total energy
-42.5652
eV
Raw total energy
-42.5652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8906
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

Tb5Nd3 Ac Nd

Computed at

2023-06-23 01:00:23.950135

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: agm005685976).

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 agm005685976
data_agm005685976
_cell_length_a     6.11580
_cell_length_b     9.72005
_cell_length_c     9.72005
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99988
_cell_angle_gamma  90.00108
_cell_volume       500.40390
_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 1.00000 0.58307 1.00000 1.00000
  Ac2 Ac 1.00000 0.00000 0.58307 1.00000
  Ac3 Ac 0.00000 0.41693 0.41693 1.00000
  Tb1 Tb 0.50001 0.74609 1.00000 1.00000
  Tb2 Tb 0.50000 0.25391 0.25391 1.00000
  Tb3 Tb 0.50000 0.00000 0.74609 1.00000
  Nd1 Nd 0.50000 0.66667 0.33333 1.00000
  Nd2 Nd 0.50000 0.33333 0.66667 1.00000
  Nd3 Nd 0.49999 0.37765 0.00000 1.00000
  Nd4 Nd 0.50001 0.62235 0.62235 1.00000
  Nd5 Nd 0.50000 1.00000 0.37765 1.00000
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