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Tb6CePm3

Alexandria ALEX

Alex-ID: agm005997392 · Space group: C2/m (#12)

Basic Information

Formula
Tb6CePm3
Alex-ID
agm005997392
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.82
ų
Cell a
8.6782
Å
Cell b
8.9296
Å
Cell c
6.2884
Å
α angle
97.57
°
β angle
133.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6CePm3
Tb
6.00 · 60.0%
Ce
1.00 · 10.0%
Pm
3.00 · 30.0%

Energy & Stability

Energy above hull
0.3108
eV/atom
Formation energy
0.3057
eV/atom
Corrected total energy
-44.9231
eV
Raw total energy
-44.9231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
18.0957
Total magnetisation
1.1788
μB

Additional Information

Prototype ID

AB3C6_636_spg12

Decomposition

Tb Ce Tb5Pm3

Computed at

2023-10-11 14:52:54

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: agm005997392).

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 agm005997392
data_agm005997392
_cell_length_a     8.67816
_cell_length_b     8.92958
_cell_length_c     6.28842
_cell_angle_alpha  97.56998
_cell_angle_beta   133.63141
_cell_angle_gamma  90.00042
_cell_volume       346.81626
_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 0.30139 0.35420 0.24065 1.00000
  Tb2 Tb 0.06074 0.64580 0.75935 1.00000
  Tb3 Tb 0.69861 0.64580 0.75935 1.00000
  Tb4 Tb 0.93926 0.35420 0.24065 1.00000
  Tb5 Tb 0.38152 0.12908 0.76303 1.00000
  Tb6 Tb 0.61848 0.87092 0.23697 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.77965 0.26908 0.55930 1.00000
  Pm2 Pm 0.22035 0.73092 0.44070 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
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