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Tb3(PmPr)2

Alexandria ALEX

Alex-ID: agm010045751 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb3(PmPr)2
Alex-ID
agm010045751
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.69
ų
Cell a
6.2733
Å
Cell b
6.2733
Å
Cell c
8.1239
Å
α angle
82.61
°
β angle
82.61
°
γ angle
48.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PmPr)2
Tb
3.00 · 42.9%
Pm
2.00 · 28.6%
Pr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-32.8440
eV
Raw total energy
-32.8440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_195_spg12

Decomposition

Tb4PmPr3 Tb4Pm3Pr Pr

Computed at

2024-05-10 12:32:58.059873

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: agm010045751).

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 agm010045751
data_agm010045751
_cell_length_a     6.27327
_cell_length_b     6.27327
_cell_length_c     8.12394
_cell_angle_alpha  82.60635
_cell_angle_beta   82.60635
_cell_angle_gamma  48.40128
_cell_volume       236.69099
_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 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.57105 0.57105 0.78773 1.00000
  Tb3 Tb 0.42895 0.42895 0.21227 1.00000
  Pm1 Pm 0.14221 0.14221 0.07301 1.00000
  Pm2 Pm 0.85779 0.85779 0.92699 1.00000
  Pr1 Pr 0.71390 0.71390 0.35762 1.00000
  Pr2 Pr 0.28610 0.28610 0.64238 1.00000
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