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Ac8TbY5

Alexandria ALEX

Alex-ID: agm006100337 · Space group: P1 (#1)

Basic Information

Formula
Ac8TbY5
Alex-ID
agm006100337
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
547.95
ų
Cell a
7.5939
Å
Cell b
11.3345
Å
Cell c
8.5593
Å
α angle
107.80
°
β angle
103.02
°
γ angle
119.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8TbY5
Ac
8.00 · 57.1%
Tb
1.00 · 7.1%
Y
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
0.0493
eV/atom
Corrected total energy
-69.1255
eV
Raw total energy
-69.1255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
21.2519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_165_spg1

Decomposition

TbY15 Tb2Y7 Ac

Computed at

2023-08-11 09:41:58.287905

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: agm006100337).

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 agm006100337
data_agm006100337
_cell_length_a     7.59392
_cell_length_b     11.33455
_cell_length_c     8.55927
_cell_angle_alpha  107.79864
_cell_angle_beta   103.01603
_cell_angle_gamma  119.05145
_cell_volume       547.94649
_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 0.36459 0.81750 0.15338 1.00000
  Ac2 Ac 0.94661 0.10556 0.58916 1.00000
  Ac3 Ac 0.73549 0.25472 0.31001 1.00000
  Ac4 Ac 0.52054 0.39452 0.00737 1.00000
  Ac5 Ac 0.58821 0.67565 0.44753 1.00000
  Ac6 Ac 0.66283 0.96581 0.87758 1.00000
  Ac7 Ac 0.23687 0.24980 0.30844 1.00000
  Ac8 Ac 0.08961 0.68102 0.45161 1.00000
  Tb1 Tb 0.30527 0.53672 0.73808 1.00000
  Y1 Y 0.01591 0.39401 0.00879 1.00000
  Y2 Y 0.87251 0.81936 0.15232 1.00000
  Y3 Y 0.80550 0.53659 0.73846 1.00000
  Y4 Y 0.44690 0.10593 0.59146 1.00000
  Y5 Y 0.15918 0.96281 0.87582 1.00000
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