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AcTbTh

Alexandria ALEX

Alex-ID: agm005654745 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
AcTbTh
Alex-ID
agm005654745
Elements
3
Sites
6
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
217.02
ų
Cell a
5.0240
Å
Cell b
3.7262
Å
Cell c
11.5926
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTbTh
Ac
2.00 · 33.3%
Tb
2.00 · 33.3%
Th
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
0.0697
eV/atom
Corrected total energy
-31.9080
eV
Raw total energy
-31.9080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
8.5764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1999_spg2

Decomposition

Tb2Th Tb2Th3 Ac

Computed at

2023-06-19 13:08:25.791307

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: agm005654745).

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 agm005654745
data_agm005654745
_cell_length_a     5.02399
_cell_length_b     3.72618
_cell_length_c     11.59264
_cell_angle_alpha  89.99692
_cell_angle_beta   90.00032
_cell_angle_gamma  90.00034
_cell_volume       217.01744
_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 0.52306 0.39189 0.73515 1.00000
  Ac2 Ac 0.02306 0.89221 0.93644 1.00000
  Tb1 Tb 0.52311 0.39210 0.11292 1.00000
  Tb2 Tb 0.02309 0.89184 0.55871 1.00000
  Th1 Th 0.02306 0.89191 0.26135 1.00000
  Th2 Th 0.52305 0.39221 0.41031 1.00000
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