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AcTbRu

Alexandria ALEX

Alex-ID: agm005668323 · Space group: P2_1/c (#14)

Basic Information

Formula
AcTbRu
Alex-ID
agm005668323
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
377.78
ų
Cell a
7.1009
Å
Cell b
6.7936
Å
Cell c
7.8558
Å
α angle
94.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTbRu
Ac
4.00 · 33.3%
Tb
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-0.1923
eV/atom
Corrected total energy
-74.3742
eV
Raw total energy
-74.3742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
5.6474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7519_spg14

Decomposition

Tb2Ru Ac2Ru

Computed at

2023-06-18 09:17:07.305059

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: agm005668323).

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 agm005668323
data_agm005668323
_cell_length_a     7.10093
_cell_length_b     6.79358
_cell_length_c     7.85585
_cell_angle_alpha  94.54667
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.77962
_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 0.42472 0.23232 0.89086 1.00000
  Ac2 Ac 0.57528 0.76768 0.10914 1.00000
  Ac3 Ac 0.92472 0.26768 0.60914 1.00000
  Ac4 Ac 0.07528 0.73232 0.39086 1.00000
  Tb1 Tb 0.92453 0.23683 0.11021 1.00000
  Tb2 Tb 0.57547 0.73683 0.61021 1.00000
  Tb3 Tb 0.07547 0.76317 0.88979 1.00000
  Tb4 Tb 0.42453 0.26317 0.38979 1.00000
  Ru1 Ru 0.26350 0.50108 0.66338 1.00000
  Ru2 Ru 0.73650 0.49892 0.33662 1.00000
  Ru3 Ru 0.23650 0.00108 0.16338 1.00000
  Ru4 Ru 0.76350 0.99892 0.83662 1.00000
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