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AcTb6Nd5

Alexandria ALEX

Alex-ID: agm006134615 · Space group: C2/m (#12)

Basic Information

Formula
AcTb6Nd5
Alex-ID
agm006134615
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.91
ų
Cell a
6.3348
Å
Cell b
6.3360
Å
Cell c
11.9787
Å
α angle
84.95
°
β angle
79.86
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb6Nd5
Nd
5.00 · 41.7%
Ac
1.00 · 8.3%
Tb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-55.4971
eV
Raw total energy
-55.4971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
13.9260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Tb5Nd3 Ac Nd

Computed at

2023-09-02 06:44:08.028822

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: agm006134615).

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 agm006134615
data_agm006134615
_cell_length_a     6.33480
_cell_length_b     6.33601
_cell_length_c     11.97871
_cell_angle_alpha  84.95305
_cell_angle_beta   79.86443
_cell_angle_gamma  60.00631
_cell_volume       409.90746
_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
  Nd1 Nd 0.16697 0.66606 0.50000 1.00000
  Nd2 Nd 0.33319 0.33363 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Nd4 Nd 0.66681 0.66637 1.00000 1.00000
  Nd5 Nd 0.83303 0.33394 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.57990 0.33563 0.25260 1.00000
  Tb2 Tb 0.08446 0.33563 0.74740 1.00000
  Tb3 Tb 0.74890 1.00000 0.74726 1.00000
  Tb4 Tb 0.25110 0.00000 0.25274 1.00000
  Tb5 Tb 0.91554 0.66437 0.25260 1.00000
  Tb6 Tb 0.42010 0.66437 0.74740 1.00000
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