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Tb5Pm2ZnNi2

Alexandria ALEX

Alex-ID: agm045786374 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb5Pm2ZnNi2
Alex-ID
agm045786374
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
516.67
ų
Cell a
11.9526
Å
Cell b
11.9526
Å
Cell c
3.6165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pm2ZnNi2
Tb
10.00 · 50.0%
Pm
4.00 · 20.0%
Zn
2.00 · 10.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.2477
eV/atom
Corrected total energy
-95.9711
eV
Raw total energy
-95.9711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Pm2Zn Tb3Ni TbNi

Computed at

2025-01-05 19:48:56

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: agm045786374).

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 agm045786374
data_agm045786374
_cell_length_a     11.95264
_cell_length_b     11.95264
_cell_length_c     3.61650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       516.67267
_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 0.79458 0.94215 0.50000 1.00000
  Tb2 Tb 0.20542 0.05785 0.50000 1.00000
  Tb3 Tb 0.94215 0.20542 0.50000 1.00000
  Tb4 Tb 0.29458 0.55785 0.50000 1.00000
  Tb5 Tb 0.05785 0.79458 0.50000 1.00000
  Tb6 Tb 0.70542 0.44215 0.50000 1.00000
  Tb7 Tb 0.44215 0.29458 0.50000 1.00000
  Tb8 Tb 0.55785 0.70542 0.50000 1.00000
  Tb9 Tb 0.50000 0.00000 0.50000 1.00000
  Tb10 Tb 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.31868 0.81868 0.00000 1.00000
  Pm2 Pm 0.68132 0.18132 0.00000 1.00000
  Pm3 Pm 0.81868 0.68132 0.00000 1.00000
  Pm4 Pm 0.18132 0.31868 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.86949 0.36949 0.00000 1.00000
  Ni2 Ni 0.13051 0.63051 0.00000 1.00000
  Ni3 Ni 0.36949 0.13051 0.00000 1.00000
  Ni4 Ni 0.63051 0.86949 0.00000 1.00000
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