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TbPm4Zn

Alexandria ALEX

Alex-ID: agm003751689 · Space group: P4/mmm (#123)

Basic Information

Formula
TbPm4Zn
Alex-ID
agm003751689
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
206.75
ų
Cell a
5.2056
Å
Cell b
5.2086
Å
Cell c
7.6251
Å
α angle
89.95
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm4Zn
Tb
1.00 · 16.7%
Pm
4.00 · 66.7%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4827
eV/atom
Formation energy
0.3720
eV/atom
Corrected total energy
-22.6812
eV
Raw total energy
-22.6812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.8650
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

ABC4_169_spg123

Decomposition

TbPmZn Pm

Computed at

2022-04-19 11:24:13.353705

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: agm003751689).

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 agm003751689
data_agm003751689
_cell_length_a     5.20558
_cell_length_b     5.20863
_cell_length_c     7.62515
_cell_angle_alpha  89.94980
_cell_angle_beta   89.98385
_cell_angle_gamma  90.00320
_cell_volume       206.74782
_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 0.50114 0.49758 0.99812 1.00000
  Pm1 Pm 0.50135 0.99712 0.26946 1.00000
  Pm2 Pm 0.50138 0.99766 0.72652 1.00000
  Pm3 Pm 0.00136 0.49719 0.72667 1.00000
  Pm4 Pm 0.00112 0.49714 0.26990 1.00000
  Zn1 Zn 0.00144 0.99703 0.49816 1.00000
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