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Tb2Pm5Th4

Alexandria ALEX

Alex-ID: agm005662403 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Pm5Th4
Alex-ID
agm005662403
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
371.55
ų
Cell a
6.9491
Å
Cell b
6.7419
Å
Cell c
10.3023
Å
α angle
64.13
°
β angle
92.13
°
γ angle
63.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm5Th4
Tb
2.00 · 18.2%
Pm
5.00 · 45.5%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
0.1848
eV/atom
Corrected total energy
-60.6740
eV
Raw total energy
-60.6740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1044_spg2

Decomposition

Tb2Th3 Th Pm

Computed at

2023-06-22 12:08:40.064318

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: agm005662403).

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 agm005662403
data_agm005662403
_cell_length_a     6.94905
_cell_length_b     6.74191
_cell_length_c     10.30232
_cell_angle_alpha  64.13332
_cell_angle_beta   92.13340
_cell_angle_gamma  63.35333
_cell_volume       371.54556
_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 0.04283 0.31133 0.75606 1.00000
  Tb2 Tb 0.95717 0.68867 0.24394 1.00000
  Pm1 Pm 0.57056 0.22392 0.85787 1.00000
  Pm2 Pm 0.42944 0.77608 0.14213 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.03121 0.73697 0.87434 1.00000
  Pm5 Pm 0.96879 0.26303 0.12566 1.00000
  Th1 Th 0.44018 0.25957 0.52019 1.00000
  Th2 Th 0.55982 0.74043 0.47981 1.00000
  Th3 Th 0.51459 0.74975 0.81358 1.00000
  Th4 Th 0.48541 0.25025 0.18642 1.00000
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