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Tb12Pm5Th2

Alexandria ALEX

Alex-ID: agm003372909 · Space group: C2/m (#12)

Basic Information

Formula
Tb12Pm5Th2
Alex-ID
agm003372909
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
631.85
ų
Cell a
9.7980
Å
Cell b
12.3291
Å
Cell c
7.9734
Å
α angle
129.92
°
β angle
90.00
°
γ angle
113.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Pm5Th2
Tb
12.00 · 63.2%
Pm
5.00 · 26.3%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
0.1521
eV/atom
Corrected total energy
-91.2950
eV
Raw total energy
-91.2950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

Tb5Pm3 Tb2Th3 Tb2Th

Computed at

2022-02-07 11:07:32.910645

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: agm003372909).

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 agm003372909
data_agm003372909
_cell_length_a     9.79804
_cell_length_b     12.32914
_cell_length_c     7.97340
_cell_angle_alpha  129.91874
_cell_angle_beta   90.00000
_cell_angle_gamma  113.41278
_cell_volume       631.85423
_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 0.15917 0.31833 0.44133 1.00000
  Tb2 Tb 0.03451 0.61680 0.82350 1.00000
  Tb3 Tb 0.58229 0.61680 0.82350 1.00000
  Tb4 Tb 0.17132 0.78644 0.39908 1.00000
  Tb5 Tb 0.61512 0.78644 0.39908 1.00000
  Tb6 Tb 0.54872 0.09744 0.80956 1.00000
  Tb7 Tb 0.45128 0.90256 0.19044 1.00000
  Tb8 Tb 0.82868 0.21356 0.60092 1.00000
  Tb9 Tb 0.38488 0.21356 0.60092 1.00000
  Tb10 Tb 0.96549 0.38320 0.17650 1.00000
  Tb11 Tb 0.41771 0.38320 0.17650 1.00000
  Tb12 Tb 0.84083 0.68167 0.55867 1.00000
  Pm1 Pm 0.35792 0.71584 0.64898 1.00000
  Pm2 Pm 0.24730 0.49459 0.97340 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.75270 0.50541 0.02660 1.00000
  Pm5 Pm 0.64208 0.28416 0.35102 1.00000
  Th1 Th 0.78086 1.00000 1.00000 1.00000
  Th2 Th 0.21914 0.00000 0.00000 1.00000
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