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Tb4PmPr2

Alexandria ALEX

Alex-ID: agm024488727 · Space group: C2/m (#12)

Basic Information

Formula
Tb4PmPr2
Alex-ID
agm024488727
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.92
ų
Cell a
6.2323
Å
Cell b
6.2323
Å
Cell c
10.8835
Å
α angle
95.51
°
β angle
84.49
°
γ angle
146.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PmPr2
Tb
4.00 · 57.1%
Pm
1.00 · 14.3%
Pr
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-32.7074
eV
Raw total energy
-32.7074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_438_spg2

Decomposition

Tb4PmPr3 Tb4Pm3Pr Tb5Pr

Computed at

2025-06-26 12:44:15

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: agm024488727).

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 agm024488727
data_agm024488727
_cell_length_a     6.23234
_cell_length_b     6.23234
_cell_length_c     10.88353
_cell_angle_alpha  95.51342
_cell_angle_beta   84.48658
_cell_angle_gamma  146.20906
_cell_volume       233.92389
_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 0.28526 0.71474 0.35695 1.00000
  Tb2 Tb 0.71474 0.28526 0.64305 1.00000
  Tb3 Tb 0.85619 0.14381 0.07196 1.00000
  Tb4 Tb 0.14381 0.85619 0.92804 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.42921 0.57079 0.78627 1.00000
  Pr2 Pr 0.57079 0.42921 0.21373 1.00000
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