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Tb3CePm2

Alexandria ALEX

Alex-ID: agm005692685 · Space group: Imma (#74)

Basic Information

Formula
Tb3CePm2
Alex-ID
agm005692685
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
389.66
ų
Cell a
5.0608
Å
Cell b
9.4863
Å
Cell c
9.4863
Å
α angle
106.85
°
β angle
105.48
°
γ angle
105.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3CePm2
Tb
6.00 · 50.0%
Ce
2.00 · 16.7%
Pm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
0.0502
eV/atom
Corrected total energy
-58.0617
eV
Raw total energy
-58.0617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
21.8707
Total magnetisation
1.5934
μB

Additional Information

Prototype ID

AB2C3_865_spg12

Decomposition

Pm Ce Tb5Pm3

Computed at

2023-08-29 13:04:23.064460

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: agm005692685).

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 agm005692685
data_agm005692685
_cell_length_a     5.06076
_cell_length_b     9.48633
_cell_length_c     9.48633
_cell_angle_alpha  106.85177
_cell_angle_beta   105.48464
_cell_angle_gamma  105.48464
_cell_volume       389.66405
_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 0.49480 0.82690 0.66240 1.00000
  Tb2 Tb 0.99480 0.66240 0.82690 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50520 0.17310 0.33760 1.00000
  Tb5 Tb 0.00000 0.00000 0.50000 1.00000
  Tb6 Tb 0.00520 0.33760 0.17310 1.00000
  Ce1 Ce 0.25000 0.41917 0.58083 1.00000
  Ce2 Ce 0.75000 0.58083 0.41917 1.00000
  Pm1 Pm 0.25000 0.08298 0.91702 1.00000
  Pm2 Pm 0.25000 0.74843 0.25157 1.00000
  Pm3 Pm 0.75000 0.91702 0.08298 1.00000
  Pm4 Pm 0.75000 0.25157 0.74843 1.00000
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