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Tb2Pm7Pr2

Alexandria ALEX

Alex-ID: agm005568601 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm7Pr2
Alex-ID
agm005568601
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.01
ų
Cell a
8.2043
Å
Cell b
6.1389
Å
Cell c
8.2043
Å
α angle
74.37
°
β angle
89.96
°
γ angle
105.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm7Pr2
Tb
2.00 · 18.2%
Pm
7.00 · 63.6%
Pr
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
0.1393
eV/atom
Corrected total energy
-50.5542
eV
Raw total energy
-50.5542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_242_spg12

Decomposition

Pm2Pr Tb4Pm3Pr Pm

Computed at

2023-06-04 23:41:26.133173

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: agm005568601).

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 agm005568601
data_agm005568601
_cell_length_a     8.20430
_cell_length_b     6.13885
_cell_length_c     8.20430
_cell_angle_alpha  74.36873
_cell_angle_beta   89.96144
_cell_angle_gamma  105.63127
_cell_volume       382.01235
_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 0.78076 0.50000 0.78076 1.00000
  Tb2 Tb 0.21924 0.50000 0.21924 1.00000
  Pm1 Pm 0.41048 0.17543 0.05158 1.00000
  Pm2 Pm 0.05158 0.82457 0.41048 1.00000
  Pm3 Pm 0.58952 0.82457 0.94842 1.00000
  Pm4 Pm 0.94842 0.17543 0.58952 1.00000
  Pm5 Pm 0.42016 0.19894 0.57984 1.00000
  Pm6 Pm 0.00000 0.00000 0.00000 1.00000
  Pm7 Pm 0.57984 0.80106 0.42016 1.00000
  Pr1 Pr 0.22880 0.59655 0.77120 1.00000
  Pr2 Pr 0.77120 0.40345 0.22880 1.00000
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