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Tb2CePm6

Alexandria ALEX

Alex-ID: agm005641797 · Space group: C2/m (#12)

Basic Information

Formula
Tb2CePm6
Alex-ID
agm005641797
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
612.41
ų
Cell a
7.0329
Å
Cell b
8.8621
Å
Cell c
15.6566
Å
α angle
141.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CePm6
Tb
4.00 · 22.2%
Ce
2.00 · 11.1%
Pm
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1576
eV/atom
Formation energy
0.1553
eV/atom
Corrected total energy
-84.6088
eV
Raw total energy
-84.6088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
35.2652
Total magnetisation
1.9669
μB

Additional Information

Prototype ID

AB2C6_2022_spg12

Decomposition

Pm Ce Tb5Pm3

Computed at

2023-07-12 08:47:07.888524

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: agm005641797).

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 agm005641797
data_agm005641797
_cell_length_a     7.03289
_cell_length_b     8.86211
_cell_length_c     15.65660
_cell_angle_alpha  141.12763
_cell_angle_beta   89.99997
_cell_angle_gamma  89.99987
_cell_volume       612.41092
_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 0.49998 0.19289 0.22601 1.00000
  Tb2 Tb 0.99998 0.30711 0.27399 1.00000
  Tb3 Tb 0.00002 0.69289 0.72601 1.00000
  Tb4 Tb 0.50002 0.80711 0.77399 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00005 0.24780 0.83720 1.00000
  Pm2 Pm 0.26201 0.23719 0.43999 1.00000
  Pm3 Pm 0.23796 0.26280 0.06002 1.00000
  Pm4 Pm 0.73796 0.23721 0.43999 1.00000
  Pm5 Pm 0.76201 0.26280 0.06000 1.00000
  Pm6 Pm 0.50004 0.25220 0.66280 1.00000
  Pm7 Pm 0.99995 0.75220 0.16280 1.00000
  Pm8 Pm 0.73799 0.76281 0.56001 1.00000
  Pm9 Pm 0.76204 0.73720 0.93998 1.00000
  Pm10 Pm 0.26204 0.76279 0.56001 1.00000
  Pm11 Pm 0.23799 0.73720 0.94000 1.00000
  Pm12 Pm 0.49996 0.74780 0.33720 1.00000
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