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Tb2PmPr4

Alexandria ALEX

Alex-ID: agm003442007 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb2PmPr4
Alex-ID
agm003442007
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
484.62
ų
Cell a
6.2275
Å
Cell b
6.7475
Å
Cell c
11.9239
Å
α angle
90.00
°
β angle
104.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmPr4
Tb
4.00 · 28.6%
Pm
2.00 · 14.3%
Pr
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
0.1194
eV/atom
Corrected total energy
-64.6299
eV
Raw total energy
-64.6299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
21.3381
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_921_spg11

Decomposition

Tb4PmPr3 Tb4Pm3Pr Pr

Computed at

2022-02-18 21:45:14.054503

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: agm003442007).

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 agm003442007
data_agm003442007
_cell_length_a     6.22748
_cell_length_b     6.74746
_cell_length_c     11.92387
_cell_angle_alpha  90.00000
_cell_angle_beta   104.71006
_cell_angle_gamma  90.00000
_cell_volume       484.61537
_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 0.59645 0.75000 0.99731 1.00000
  Tb2 Tb 0.40355 0.25000 0.00269 1.00000
  Tb3 Tb 0.28834 0.25000 0.43137 1.00000
  Tb4 Tb 0.71166 0.75000 0.56863 1.00000
  Pm1 Pm 0.15208 0.75000 0.15545 1.00000
  Pm2 Pm 0.84792 0.25000 0.84455 1.00000
  Pr1 Pr 0.64507 0.50525 0.28560 1.00000
  Pr2 Pr 0.01581 0.75000 0.85550 1.00000
  Pr3 Pr 0.98419 0.25000 0.14450 1.00000
  Pr4 Pr 0.64507 0.99475 0.28560 1.00000
  Pr5 Pr 0.84901 0.25000 0.55488 1.00000
  Pr6 Pr 0.35493 0.00525 0.71440 1.00000
  Pr7 Pr 0.35493 0.49475 0.71440 1.00000
  Pr8 Pr 0.15099 0.75000 0.44512 1.00000
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