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Ac(Tb2Pm)2

Alexandria ALEX

Alex-ID: agm005847697 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac(Tb2Pm)2
Alex-ID
agm005847697
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
248.31
ų
Cell a
6.9634
Å
Cell b
6.9634
Å
Cell c
6.9634
Å
α angle
123.33
°
β angle
103.02
°
γ angle
103.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Tb2Pm)2
Ac
1.00 · 14.3%
Tb
4.00 · 57.1%
Pm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2014
eV/atom
Formation energy
0.1965
eV/atom
Corrected total energy
-30.7635
eV
Raw total energy
-30.7635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

Tb5Pm3 Ac Tb

Computed at

2023-10-14 12:03:40

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: agm005847697).

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 agm005847697
data_agm005847697
_cell_length_a     6.96335
_cell_length_b     6.96335
_cell_length_c     6.96335
_cell_angle_alpha  123.32582
_cell_angle_beta   103.02031
_cell_angle_gamma  103.02077
_cell_volume       248.31306
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 1.00000 0.30340 0.69660 1.00000
  Tb2 Tb 0.00000 0.69660 0.30340 1.00000
  Tb3 Tb 0.60680 0.30340 0.30340 1.00000
  Tb4 Tb 0.39320 0.69660 0.69660 1.00000
  Pm1 Pm 0.50000 0.25000 0.75000 1.00000
  Pm2 Pm 0.50000 0.75000 0.25000 1.00000
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