Navigation

HEAS Data Platform · Materials Science Database

Tb8Pm2Hg

Alexandria ALEX

Alex-ID: agm003517536 · Space group: Immm (#71)

Basic Information

Formula
Tb8Pm2Hg
Alex-ID
agm003517536
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
357.18
ų
Cell a
5.5083
Å
Cell b
7.5080
Å
Cell c
9.8102
Å
α angle
112.48
°
β angle
106.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Pm2Hg
Tb
8.00 · 72.7%
Pm
2.00 · 18.2%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-46.7124
eV
Raw total energy
-46.7124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
18.2156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

Tb5Pm3 Tb2Hg Tb

Computed at

2022-03-17 05:05:14.041720

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: agm003517536).

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 agm003517536
data_agm003517536
_cell_length_a     5.50832
_cell_length_b     7.50804
_cell_length_c     9.81024
_cell_angle_alpha  112.47693
_cell_angle_beta   106.30457
_cell_angle_gamma  90.00000
_cell_volume       357.17559
_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 0.36577 0.60093 0.73155 1.00000
  Tb2 Tb 0.63441 0.86992 0.26881 1.00000
  Tb3 Tb 0.81687 0.81669 0.63375 1.00000
  Tb4 Tb 0.99989 0.25357 0.99978 1.00000
  Tb5 Tb 0.18313 0.18331 0.36625 1.00000
  Tb6 Tb 0.36559 0.13008 0.73119 1.00000
  Tb7 Tb 0.63423 0.39907 0.26845 1.00000
  Tb8 Tb 0.00011 0.74643 0.00022 1.00000
  Pm1 Pm 0.80793 0.30795 0.61585 1.00000
  Pm2 Pm 0.19207 0.69205 0.38415 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
Get direct link