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Ac3TbPm6

Alexandria ALEX

Alex-ID: agm005997214 · Space group: R-3 (#148)

Basic Information

Formula
Ac3TbPm6
Alex-ID
agm005997214
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
386.30
ų
Cell a
10.1822
Å
Cell b
10.1822
Å
Cell c
7.2849
Å
α angle
45.66
°
β angle
45.66
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3TbPm6
Ac
3.00 · 30.0%
Tb
1.00 · 10.0%
Pm
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3610
eV/atom
Formation energy
0.3600
eV/atom
Corrected total energy
-41.8615
eV
Raw total energy
-41.8615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
25.0835
Total magnetisation
0.0499
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

Tb5Pm3 Ac Pm

Computed at

2023-09-20 01:38:52

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: agm005997214).

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 agm005997214
data_agm005997214
_cell_length_a     10.18217
_cell_length_b     10.18217
_cell_length_c     7.28489
_cell_angle_alpha  45.66479
_cell_angle_beta   45.66479
_cell_angle_gamma  60.00000
_cell_volume       386.29959
_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
  Ac1 Ac 0.34999 0.34999 0.95003 1.00000
  Ac2 Ac 0.60797 0.60797 0.17609 1.00000
  Ac3 Ac 0.09183 0.09183 0.72452 1.00000
  Tb1 Tb 0.84991 0.84991 0.45027 1.00000
  Pm1 Pm 0.92598 0.59977 0.22009 1.00000
  Pm2 Pm 0.25416 0.92598 0.22009 1.00000
  Pm3 Pm 0.59977 0.25416 0.22009 1.00000
  Pm4 Pm 0.10019 0.44606 0.67960 1.00000
  Pm5 Pm 0.77415 0.10019 0.67960 1.00000
  Pm6 Pm 0.44606 0.77415 0.67960 1.00000
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