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Tb2PmYHg4

Alexandria ALEX

Alex-ID: agm045853843 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2PmYHg4
Alex-ID
agm045853843
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
423.71
ų
Cell a
7.5034
Å
Cell b
7.5034
Å
Cell c
7.5257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmYHg4
Tb
4.00 · 25.0%
Pm
2.00 · 12.5%
Y
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.4521
eV/atom
Corrected total energy
-51.0785
eV
Raw total energy
-51.0785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
18.7206
Total magnetisation
2.0446
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

TbY5Hg6 PmHg TbHg

Computed at

2024-12-06 11:16:35

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: agm045853843).

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 agm045853843
data_agm045853843
_cell_length_a     7.50343
_cell_length_b     7.50343
_cell_length_c     7.52573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.70900
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75037 0.75037 0.75704 1.00000
  Hg2 Hg 0.75037 0.75037 0.24296 1.00000
  Hg3 Hg 0.24963 0.24963 0.75704 1.00000
  Hg4 Hg 0.24963 0.24963 0.24296 1.00000
  Hg5 Hg 0.75037 0.24963 0.75704 1.00000
  Hg6 Hg 0.24963 0.75037 0.75704 1.00000
  Hg7 Hg 0.75037 0.24963 0.24296 1.00000
  Hg8 Hg 0.24963 0.75037 0.24296 1.00000
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