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AcTb(Pm3Y)2

Alexandria ALEX

Alex-ID: agm004978697 · Space group: C2/c (#15)

Basic Information

Formula
AcTb(Pm3Y)2
Alex-ID
agm004978697
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
704.44
ų
Cell a
9.6898
Å
Cell b
9.0278
Å
Cell c
9.0278
Å
α angle
116.43
°
β angle
92.65
°
γ angle
92.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb(Pm3Y)2
Ac
2.00 · 10.0%
Tb
2.00 · 10.0%
Pm
12.00 · 60.0%
Y
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
0.1225
eV/atom
Corrected total energy
-97.8920
eV
Raw total energy
-97.8920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
28.8717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Pm5Y Tb5Pm3 Ac PmY2

Computed at

2022-08-05 21:36:53.864326

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: agm004978697).

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 agm004978697
data_agm004978697
_cell_length_a     9.68975
_cell_length_b     9.02776
_cell_length_c     9.02776
_cell_angle_alpha  116.43183
_cell_angle_beta   92.64670
_cell_angle_gamma  92.64670
_cell_volume       704.44326
_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 0.25000 0.96532 0.03468 1.00000
  Ac2 Ac 0.75000 0.03468 0.96532 1.00000
  Tb1 Tb 0.25000 0.41134 0.58866 1.00000
  Tb2 Tb 0.75000 0.58866 0.41134 1.00000
  Pm1 Pm 0.05698 0.11777 0.75570 1.00000
  Pm2 Pm 0.44302 0.24430 0.88223 1.00000
  Pm3 Pm 0.94302 0.88223 0.24430 1.00000
  Pm4 Pm 0.55698 0.75570 0.11777 1.00000
  Pm5 Pm 0.31866 0.99410 0.44965 1.00000
  Pm6 Pm 0.18134 0.55035 0.00590 1.00000
  Pm7 Pm 0.68134 0.00590 0.55035 1.00000
  Pm8 Pm 0.81866 0.44965 0.99410 1.00000
  Pm9 Pm 0.11688 0.70839 0.48084 1.00000
  Pm10 Pm 0.38312 0.51916 0.29161 1.00000
  Pm11 Pm 0.88312 0.29161 0.51916 1.00000
  Pm12 Pm 0.61688 0.48084 0.70839 1.00000
  Y1 Y 0.44936 0.79315 0.69037 1.00000
  Y2 Y 0.05064 0.30963 0.20685 1.00000
  Y3 Y 0.55064 0.20685 0.30963 1.00000
  Y4 Y 0.94936 0.69037 0.79315 1.00000
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