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TbPmZn

Alexandria ALEX

Alex-ID: agm017395248 · Space group: Cmcm (#63)

Basic Information

Formula
TbPmZn
Alex-ID
agm017395248
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
162.39
ų
Cell a
6.6460
Å
Cell b
6.6460
Å
Cell c
5.1540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPmZn
Tb
2.00 · 33.3%
Pm
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.2022
eV/atom
Corrected total energy
-22.5357
eV
Raw total energy
-22.5357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
7.5993
Total magnetisation
0.4939
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

TbPmZn

Computed at

2025-04-14 13:55:38

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: agm017395248).

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 agm017395248
data_agm017395248
_cell_length_a     6.64600
_cell_length_b     6.64600
_cell_length_c     5.15405
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.49254
_cell_volume       162.39295
_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 0.39161 0.60839 0.75000 1.00000
  Tb2 Tb 0.60839 0.39161 0.25000 1.00000
  Pm1 Pm 0.89769 0.10231 0.25000 1.00000
  Pm2 Pm 0.10231 0.89769 0.75000 1.00000
  Zn1 Zn 0.75181 0.24819 0.75000 1.00000
  Zn2 Zn 0.24819 0.75181 0.25000 1.00000
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