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Tb2Ce2Pm7

Alexandria ALEX

Alex-ID: agm005570091 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ce2Pm7
Alex-ID
agm005570091
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.13
ų
Cell a
8.0933
Å
Cell b
8.0933
Å
Cell c
6.0609
Å
α angle
75.17
°
β angle
75.17
°
γ angle
92.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce2Pm7
Tb
2.00 · 18.2%
Ce
2.00 · 18.2%
Pm
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1977
eV/atom
Formation energy
0.1958
eV/atom
Corrected total energy
-52.2329
eV
Raw total energy
-52.2329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6795
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C7_597_spg12

Decomposition

Pm Ce Tb5Pm3

Computed at

2023-06-08 16:40:47.026536

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: agm005570091).

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 agm005570091
data_agm005570091
_cell_length_a     8.09333
_cell_length_b     8.09333
_cell_length_c     6.06094
_cell_angle_alpha  75.17057
_cell_angle_beta   75.17057
_cell_angle_gamma  92.89485
_cell_volume       368.12784
_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 0.77686 0.77686 0.58073 1.00000
  Tb2 Tb 0.22314 0.22314 0.41927 1.00000
  Ce1 Ce 0.21734 0.78266 0.50000 1.00000
  Ce2 Ce 0.78266 0.21734 0.50000 1.00000
  Pm1 Pm 0.58422 0.07039 0.17990 1.00000
  Pm2 Pm 0.92961 0.41578 0.82010 1.00000
  Pm3 Pm 0.41578 0.92961 0.82010 1.00000
  Pm4 Pm 0.07039 0.58422 0.17990 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Pm6 Pm 0.41018 0.41018 0.80288 1.00000
  Pm7 Pm 0.58982 0.58982 0.19712 1.00000
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