Navigation

HEAS Data Platform · Materials Science Database

Tb2PmDyHg4

Alexandria ALEX

Alex-ID: agm044194112 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb2PmDyHg4
Alex-ID
agm044194112
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
211.33
ų
Cell a
5.2763
Å
Cell b
5.2763
Å
Cell c
7.5911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmDyHg4
Tb
2.00 · 25.0%
Pm
1.00 · 12.5%
Dy
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.4470
eV/atom
Corrected total energy
-23.6384
eV
Raw total energy
-23.6384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7703
Total magnetisation
1.0259
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

PmHg TbHg DyHg

Computed at

2024-12-06 02:11:19

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: agm044194112).

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 agm044194112
data_agm044194112
_cell_length_a     5.27629
_cell_length_b     5.27629
_cell_length_c     7.59110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.33010
_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 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.00000 0.74229 1.00000
  Hg2 Hg 0.50000 0.00000 0.25771 1.00000
  Hg3 Hg 0.00000 0.50000 0.25771 1.00000
  Hg4 Hg 0.00000 0.50000 0.74229 1.00000
Get direct link