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Pr2TmCd6

Alexandria ALEX

Alex-ID: agm005605928 · Space group: P6/mmm (#191)

Basic Information

Formula
Pr2TmCd6
Alex-ID
agm005605928
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
229.43
ų
Cell a
3.4396
Å
Cell b
8.7762
Å
Cell c
8.7762
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2TmCd6
Pr
2.00 · 22.2%
Tm
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.3159
eV/atom
Corrected total energy
-22.4237
eV
Raw total energy
-22.4237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.1940
Total magnetisation
0.3767
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

TmCd2 PrCd2

Computed at

2023-07-12 08:26:14.060899

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: agm005605928).

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 agm005605928
data_agm005605928
_cell_length_a     3.43961
_cell_length_b     8.77618
_cell_length_c     8.77618
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.43040
_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
  Pr1 Pr 0.00000 0.33333 0.66667 1.00000
  Pr2 Pr 1.00000 0.66667 0.33333 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Cd1 Cd 0.50000 0.32841 0.32841 1.00000
  Cd2 Cd 0.50000 0.67159 0.67159 1.00000
  Cd3 Cd 0.50000 0.00000 0.67159 1.00000
  Cd4 Cd 0.50000 0.67159 1.00000 1.00000
  Cd5 Cd 0.50000 0.32841 0.00000 1.00000
  Cd6 Cd 0.50000 0.00000 0.32841 1.00000
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