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Tb4PmZn

Alexandria ALEX

Alex-ID: agm005774937 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb4PmZn
Alex-ID
agm005774937
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.77
ų
Cell a
3.5870
Å
Cell b
3.5870
Å
Cell c
13.7387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PmZn
Tb
4.00 · 66.7%
Pm
1.00 · 16.7%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.0973
eV/atom
Corrected total energy
-25.1422
eV
Raw total energy
-25.1422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9076
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC4_506_spg123

Decomposition

Tb2Zn Tb5Pm3 Tb

Computed at

2023-07-31 16:37:16.544494

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: agm005774937).

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 agm005774937
data_agm005774937
_cell_length_a     3.58701
_cell_length_b     3.58701
_cell_length_c     13.73870
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.77081
_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 0.18558 1.00000
  Tb2 Tb 0.00000 0.00000 0.62878 1.00000
  Tb3 Tb 0.00000 0.00000 0.37122 1.00000
  Tb4 Tb 0.50000 0.50000 0.81442 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
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