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TbCe2(Pm2Dy)3

Alexandria ALEX

Alex-ID: agm004660751 · Space group: C2/m (#12)

Basic Information

Formula
TbCe2(Pm2Dy)3
Alex-ID
agm004660751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.74
ų
Cell a
6.2299
Å
Cell b
6.2299
Å
Cell c
11.9000
Å
α angle
95.03
°
β angle
95.03
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2(Pm2Dy)3
Tb
1.00 · 8.3%
Ce
2.00 · 16.7%
Pm
6.00 · 50.0%
Dy
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
0.0539
eV/atom
Corrected total energy
-58.1681
eV
Raw total energy
-58.1681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
23.5905
Total magnetisation
2.1421
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pm3Dy5 Tb2Pm3Dy Pm Ce

Computed at

2022-06-26 20:35:47.331984

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: agm004660751).

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 agm004660751
data_agm004660751
_cell_length_a     6.22991
_cell_length_b     6.22991
_cell_length_c     11.89996
_cell_angle_alpha  95.02730
_cell_angle_beta   95.02730
_cell_angle_gamma  120.01215
_cell_volume       393.73998
_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
  Ce1 Ce 0.33329 0.66671 0.00000 1.00000
  Ce2 Ce 0.66671 0.33329 0.00000 1.00000
  Pm1 Pm 0.91656 0.58080 0.75069 1.00000
  Pm2 Pm 0.74773 0.74773 0.24958 1.00000
  Pm3 Pm 0.08344 0.41920 0.24931 1.00000
  Pm4 Pm 0.58080 0.91656 0.75069 1.00000
  Pm5 Pm 0.25227 0.25227 0.75042 1.00000
  Pm6 Pm 0.41920 0.08344 0.24931 1.00000
  Dy1 Dy 0.16633 0.83367 0.50000 1.00000
  Dy2 Dy 0.83367 0.16633 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
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