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Tb9Pm4Pr11

Alexandria ALEX

Alex-ID: agm005752061 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb9Pm4Pr11
Alex-ID
agm005752061
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
831.23
ų
Cell a
3.7274
Å
Cell b
15.5596
Å
Cell c
15.5596
Å
α angle
112.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb9Pm4Pr11
Tb
9.00 · 37.5%
Pm
4.00 · 16.7%
Pr
11.00 · 45.8%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
0.0644
eV/atom
Corrected total energy
-111.7717
eV
Raw total energy
-111.7717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
31.1200
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Tb4PmPr3 Tb4Pm3Pr Pr

Computed at

2023-07-11 05:19:18.521184

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: agm005752061).

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 agm005752061
data_agm005752061
_cell_length_a     3.72741
_cell_length_b     15.55956
_cell_length_c     15.55956
_cell_angle_alpha  112.90909
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       831.22781
_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 0.50000 0.63289 0.16430 1.00000
  Tb2 Tb 0.50000 0.36711 0.83570 1.00000
  Tb3 Tb 0.50000 0.16430 0.63289 1.00000
  Tb4 Tb 0.50000 0.83570 0.36711 1.00000
  Tb5 Tb 0.50000 0.78848 0.93398 1.00000
  Tb6 Tb 0.50000 0.21152 0.06602 1.00000
  Tb7 Tb 0.50000 0.93398 0.78848 1.00000
  Tb8 Tb 0.50000 0.06602 0.21152 1.00000
  Tb9 Tb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.55507 0.75774 1.00000
  Pm2 Pm 0.50000 0.44493 0.24226 1.00000
  Pm3 Pm 0.50000 0.75774 0.55507 1.00000
  Pm4 Pm 0.50000 0.24226 0.44493 1.00000
  Pr1 Pr 0.00000 0.59472 0.95674 1.00000
  Pr2 Pr 0.00000 0.40528 0.04326 1.00000
  Pr3 Pr 0.00000 0.95674 0.59472 1.00000
  Pr4 Pr 0.00000 0.04326 0.40528 1.00000
  Pr5 Pr 0.00000 0.63277 0.36723 1.00000
  Pr6 Pr 0.00000 0.36723 0.63277 1.00000
  Pr7 Pr 0.00000 0.84036 0.15964 1.00000
  Pr8 Pr 0.00000 0.15964 0.84036 1.00000
  Pr9 Pr 0.00000 0.00000 0.00000 1.00000
  Pr10 Pr 0.00000 0.70910 0.70910 1.00000
  Pr11 Pr 0.00000 0.29090 0.29090 1.00000
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