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Tb2(PmHg)3

Alexandria ALEX

Alex-ID: agm003329328 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb2(PmHg)3
Alex-ID
agm003329328
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
230.34
ų
Cell a
3.7789
Å
Cell b
5.4443
Å
Cell c
11.6762
Å
α angle
103.48
°
β angle
99.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(PmHg)3
Tb
2.00 · 25.0%
Pm
3.00 · 37.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.3346
eV/atom
Corrected total energy
-27.2758
eV
Raw total energy
-27.2758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
10.1321
Total magnetisation
0.4422
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

Pm2Hg Tb2Hg PmHg

Computed at

2022-01-22 22:52:17.397907

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: agm003329328).

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 agm003329328
data_agm003329328
_cell_length_a     3.77891
_cell_length_b     5.44426
_cell_length_c     11.67620
_cell_angle_alpha  103.48170
_cell_angle_beta   99.31260
_cell_angle_gamma  90.00000
_cell_volume       230.34231
_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 0.73323 0.23323 0.46646 1.00000
  Tb2 Tb 0.26677 0.76677 0.53354 1.00000
  Pm1 Pm 0.62198 0.62198 0.24395 1.00000
  Pm2 Pm 0.37802 0.37802 0.75605 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.12121 0.12121 0.24241 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.87879 0.87879 0.75759 1.00000
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