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Tb7(PmTh2)2

Alexandria ALEX

Alex-ID: agm005643114 · Space group: P-1 (#2)

Basic Information

Formula
Tb7(PmTh2)2
Alex-ID
agm005643114
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
422.86
ų
Cell a
8.0067
Å
Cell b
14.7582
Å
Cell c
6.1986
Å
α angle
82.03
°
β angle
97.37
°
γ angle
144.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7(PmTh2)2
Tb
7.00 · 53.8%
Pm
2.00 · 15.4%
Th
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
0.0489
eV/atom
Corrected total energy
-70.9812
eV
Raw total energy
-70.9812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_85_spg2

Decomposition

Tb5Pm3 Tb2Th3 Tb2Th

Computed at

2023-06-15 09:22:22.191022

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: agm005643114).

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 agm005643114
data_agm005643114
_cell_length_a     8.00666
_cell_length_b     14.75821
_cell_length_c     6.19856
_cell_angle_alpha  82.02902
_cell_angle_beta   97.37041
_cell_angle_gamma  144.32575
_cell_volume       422.86331
_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
  Tb1 Tb 0.76751 0.53749 0.61180 1.00000
  Tb2 Tb 0.23249 0.46251 0.38820 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.46314 0.92486 0.76607 1.00000
  Tb5 Tb 0.53686 0.07514 0.23393 1.00000
  Tb6 Tb 0.85163 0.69560 0.07845 1.00000
  Tb7 Tb 0.14837 0.30440 0.92155 1.00000
  Pm1 Pm 0.68626 0.37970 0.15823 1.00000
  Pm2 Pm 0.31374 0.62030 0.84177 1.00000
  Th1 Th 0.92751 0.85062 0.53554 1.00000
  Th2 Th 0.07249 0.14938 0.46446 1.00000
  Th3 Th 0.60373 0.22631 0.68576 1.00000
  Th4 Th 0.39627 0.77369 0.31424 1.00000
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