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AcTb5PmY2

Alexandria ALEX

Alex-ID: agm005154227 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AcTb5PmY2
Alex-ID
agm005154227
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
626.33
ų
Cell a
5.5722
Å
Cell b
12.3276
Å
Cell c
9.3601
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb5PmY2
Ac
2.00 · 11.1%
Tb
10.00 · 55.6%
Pm
2.00 · 11.1%
Y
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
0.1477
eV/atom
Corrected total energy
-87.2351
eV
Raw total energy
-87.2351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
23.4726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_269_spg36

Decomposition

Tb(PmY3)2 Tb5Y Tb5Pm3 Ac

Computed at

2023-01-19 16:09:15.551035

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: agm005154227).

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 agm005154227
data_agm005154227
_cell_length_a     5.57222
_cell_length_b     12.32756
_cell_length_c     9.36011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.06208
_cell_volume       626.32731
_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 0.60223 0.20446 0.93057 1.00000
  Ac2 Ac 0.39777 0.79554 0.43057 1.00000
  Tb1 Tb 0.39803 0.79605 0.02863 1.00000
  Tb2 Tb 0.74237 0.48474 0.86834 1.00000
  Tb3 Tb 0.47647 0.95293 0.74739 1.00000
  Tb4 Tb 0.30825 0.61649 0.72931 1.00000
  Tb5 Tb 0.00714 0.01428 0.52068 1.00000
  Tb6 Tb 0.60197 0.20395 0.52863 1.00000
  Tb7 Tb 0.25763 0.51526 0.36834 1.00000
  Tb8 Tb 0.52353 0.04707 0.24739 1.00000
  Tb9 Tb 0.69175 0.38351 0.22931 1.00000
  Tb10 Tb 0.99286 0.98572 0.02068 1.00000
  Pm1 Pm 0.75954 0.51908 0.54028 1.00000
  Pm2 Pm 0.24046 0.48092 0.04028 1.00000
  Y1 Y 0.88751 0.77501 0.78043 1.00000
  Y2 Y 0.16816 0.33633 0.67835 1.00000
  Y3 Y 0.11249 0.22499 0.28043 1.00000
  Y4 Y 0.83184 0.66367 0.17835 1.00000
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