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TbPm3Zn2

Alexandria ALEX

Alex-ID: agm003423005 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbPm3Zn2
Alex-ID
agm003423005
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
164.95
ų
Cell a
3.6584
Å
Cell b
3.6584
Å
Cell c
12.3242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm3Zn2
Tb
1.00 · 16.7%
Pm
3.00 · 50.0%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.2042
eV/atom
Corrected total energy
-22.6660
eV
Raw total energy
-22.6660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.8203
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Tb2PmZn3 Pm2Zn Pm

Computed at

2022-02-23 01:11:16.809597

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: agm003423005).

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 agm003423005
data_agm003423005
_cell_length_a     3.65841
_cell_length_b     3.65841
_cell_length_c     12.32416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       164.94608
_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 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.70659 1.00000
  Pm3 Pm 0.00000 0.00000 0.29341 1.00000
  Zn1 Zn 0.50000 0.50000 0.85318 1.00000
  Zn2 Zn 0.50000 0.50000 0.14682 1.00000
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