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Ac2Tb5Y4

Alexandria ALEX

Alex-ID: agm005640971 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Tb5Y4
Alex-ID
agm005640971
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.28
ų
Cell a
3.6607
Å
Cell b
9.4136
Å
Cell c
12.3463
Å
α angle
113.08
°
β angle
98.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb5Y4
Ac
2.00 · 18.2%
Tb
5.00 · 45.5%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
0.1414
eV/atom
Corrected total energy
-55.6757
eV
Raw total energy
-55.6757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_483_spg12

Decomposition

Tb2Y7 Tb5Y Ac

Computed at

2023-06-22 20:47:12.347893

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: agm005640971).

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 agm005640971
data_agm005640971
_cell_length_a     3.66067
_cell_length_b     9.41364
_cell_length_c     12.34625
_cell_angle_alpha  113.08120
_cell_angle_beta   98.52554
_cell_angle_gamma  90.00001
_cell_volume       386.28150
_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 0.88931 0.19976 0.77863 1.00000
  Ac2 Ac 0.11069 0.80024 0.22137 1.00000
  Tb1 Tb 0.13359 0.19658 0.26718 1.00000
  Tb2 Tb 0.86641 0.80342 0.73282 1.00000
  Tb3 Tb 0.26643 0.87144 0.53285 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tb5 Tb 0.73357 0.12856 0.46715 1.00000
  Y1 Y 0.68628 0.53402 0.37256 1.00000
  Y2 Y 0.04668 0.38000 0.09336 1.00000
  Y3 Y 0.31372 0.46598 0.62744 1.00000
  Y4 Y 0.95332 0.62000 0.90664 1.00000
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