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Tb2Pm5Cd

Alexandria ALEX

Alex-ID: agm003469780 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Pm5Cd
Alex-ID
agm003469780
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
253.77
ų
Cell a
7.1407
Å
Cell b
7.1407
Å
Cell c
7.0886
Å
α angle
120.22
°
β angle
120.22
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm5Cd
Tb
2.00 · 25.0%
Pm
5.00 · 62.5%
Cd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.0305
eV/atom
Corrected total energy
-34.1852
eV
Raw total energy
-34.1852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

TbPmCd Tb5Pm3 Pm

Computed at

2022-05-02 15:12:27.982249

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: agm003469780).

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 agm003469780
data_agm003469780
_cell_length_a     7.14071
_cell_length_b     7.14067
_cell_length_c     7.08860
_cell_angle_alpha  120.22343
_cell_angle_beta   120.22311
_cell_angle_gamma  90.03426
_cell_volume       253.76625
_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 0.22213 0.72203 0.44432 1.00000
  Tb2 Tb 0.72219 0.22222 0.44430 1.00000
  Pm1 Pm 0.72250 0.22185 0.94434 1.00000
  Pm2 Pm 0.22260 0.22259 0.94398 1.00000
  Pm3 Pm 0.72150 0.72148 0.94416 1.00000
  Pm4 Pm 0.22196 0.72267 0.94464 1.00000
  Pm5 Pm 0.72235 0.72234 0.44470 1.00000
  Cd1 Cd 0.22178 0.22183 0.44355 1.00000
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