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Tb2PmTh3

Alexandria ALEX

Alex-ID: agm005679206 · Space group: C2/m (#12)

Basic Information

Formula
Tb2PmTh3
Alex-ID
agm005679206
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.78
ų
Cell a
5.0615
Å
Cell b
8.0164
Å
Cell c
10.7629
Å
α angle
72.70
°
β angle
76.40
°
γ angle
71.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmTh3
Tb
4.00 · 33.3%
Pm
2.00 · 16.7%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
0.0303
eV/atom
Corrected total energy
-72.2012
eV
Raw total energy
-72.2012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
19.2151
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_860_spg12

Decomposition

Tb2Th3 Pm

Computed at

2023-08-24 06:21:40.014651

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: agm005679206).

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 agm005679206
data_agm005679206
_cell_length_a     5.06149
_cell_length_b     8.01641
_cell_length_c     10.76286
_cell_angle_alpha  72.69636
_cell_angle_beta   76.40030
_cell_angle_gamma  71.59719
_cell_volume       390.77905
_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 0.45973 0.21236 0.86818 1.00000
  Tb2 Tb 0.54027 0.78764 0.13182 1.00000
  Tb3 Tb 0.20572 0.45714 0.13143 1.00000
  Tb4 Tb 0.79428 0.54286 0.86857 1.00000
  Pm1 Pm 0.12729 0.87634 0.86909 1.00000
  Pm2 Pm 0.87271 0.12366 0.13091 1.00000
  Th1 Th 0.70962 0.95956 0.62120 1.00000
  Th2 Th 0.04246 0.29340 0.62167 1.00000
  Th3 Th 0.37651 0.62575 0.62122 1.00000
  Th4 Th 0.62349 0.37425 0.37878 1.00000
  Th5 Th 0.95754 0.70660 0.37833 1.00000
  Th6 Th 0.29038 0.04044 0.37880 1.00000
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