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TbPmAu6

Alexandria ALEX

Alex-ID: agm005828166 · Space group: C2/m (#12)

Basic Information

Formula
TbPmAu6
Alex-ID
agm005828166
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.71
ų
Cell a
4.7109
Å
Cell b
5.0276
Å
Cell c
8.4163
Å
α angle
85.66
°
β angle
73.75
°
γ angle
62.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPmAu6
Tb
1.00 · 12.5%
Pm
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.6553
eV/atom
Corrected total energy
-34.2896
eV
Raw total energy
-34.2896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
2.9569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_386_spg2

Decomposition

PmAu3 TbAu3

Computed at

2023-07-25 01:54:33.912191

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: agm005828166).

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 agm005828166
data_agm005828166
_cell_length_a     4.71095
_cell_length_b     5.02757
_cell_length_c     8.41630
_cell_angle_alpha  85.66300
_cell_angle_beta   73.74758
_cell_angle_gamma  62.06228
_cell_volume       168.70581
_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 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.24642 0.87410 0.63307 1.00000
  Au2 Au 0.50364 0.24291 0.74982 1.00000
  Au3 Au 0.25075 0.37747 0.12103 1.00000
  Au4 Au 0.49636 0.75709 0.25018 1.00000
  Au5 Au 0.75358 0.12590 0.36693 1.00000
  Au6 Au 0.74925 0.62253 0.87897 1.00000
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