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AcTb9Pm2

Alexandria ALEX

Alex-ID: agm101130321 · Space group: P6/mmm (#191)

Basic Information

Formula
AcTb9Pm2
Alex-ID
agm101130321
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
403.93
ų
Cell a
11.4095
Å
Cell b
11.4095
Å
Cell c
3.5831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb9Pm2
Ac
1.00 · 8.3%
Tb
9.00 · 75.0%
Pm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
0.0462
eV/atom
Corrected total energy
-54.7467
eV
Raw total energy
-54.7467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.1239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_107_spg65

Decomposition

Tb5Pm3 Ac Tb

Computed at

2025-05-20 13:35:19

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: agm101130321).

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 agm101130321
data_agm101130321
_cell_length_a     11.40954
_cell_length_b     11.40954
_cell_length_c     3.58309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00393
_cell_volume       403.93065
_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 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.67868 0.32132 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.67876 0.85749 0.50000 1.00000
  Tb5 Tb 0.32132 0.67868 0.50000 1.00000
  Tb6 Tb 0.85749 0.67876 0.50000 1.00000
  Tb7 Tb 0.32124 0.14251 0.50000 1.00000
  Tb8 Tb 0.00000 0.50000 0.00000 1.00000
  Tb9 Tb 0.14251 0.32124 0.50000 1.00000
  Pm1 Pm 0.83329 0.16671 0.00000 1.00000
  Pm2 Pm 0.16671 0.83329 0.00000 1.00000
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