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Tb5Pr2Co2Hg

Alexandria ALEX

Alex-ID: agm033347769 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb5Pr2Co2Hg
Alex-ID
agm033347769
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
530.28
ų
Cell a
12.0130
Å
Cell b
12.0130
Å
Cell c
3.6745
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pr2Co2Hg
Tb
10.00 · 50.0%
Pr
4.00 · 20.0%
Co
4.00 · 20.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.1939
eV/atom
Corrected total energy
-98.5541
eV
Raw total energy
-98.5541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7730
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Pr4CoHg Tb12Co6Hg Tb4CoHg Pr

Computed at

2025-02-04 11:28:24

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: agm033347769).

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 agm033347769
data_agm033347769
_cell_length_a     12.01304
_cell_length_b     12.01304
_cell_length_c     3.67450
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       530.27917
_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 0.28549 0.43415 0.50000 1.00000
  Tb2 Tb 0.71451 0.56585 0.50000 1.00000
  Tb3 Tb 0.43415 0.71451 0.50000 1.00000
  Tb4 Tb 0.78549 0.06585 0.50000 1.00000
  Tb5 Tb 0.56585 0.28549 0.50000 1.00000
  Tb6 Tb 0.21451 0.93415 0.50000 1.00000
  Tb7 Tb 0.93415 0.78549 0.50000 1.00000
  Tb8 Tb 0.06585 0.21451 0.50000 1.00000
  Tb9 Tb 0.00000 0.50000 0.50000 1.00000
  Tb10 Tb 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.82120 0.32120 0.00000 1.00000
  Pr2 Pr 0.17880 0.67880 0.00000 1.00000
  Pr3 Pr 0.32120 0.17880 0.00000 1.00000
  Pr4 Pr 0.67880 0.82120 0.00000 1.00000
  Co1 Co 0.37096 0.87096 0.00000 1.00000
  Co2 Co 0.62904 0.12904 0.00000 1.00000
  Co3 Co 0.87096 0.62904 0.00000 1.00000
  Co4 Co 0.12904 0.37096 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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