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Pr6Tm2Cd

Alexandria ALEX

Alex-ID: agm005679966 · Space group: C2/c (#15)

Basic Information

Formula
Pr6Tm2Cd
Alex-ID
agm005679966
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
596.12
ų
Cell a
6.2900
Å
Cell b
6.2899
Å
Cell c
16.7494
Å
α angle
105.74
°
β angle
105.74
°
γ angle
98.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Tm2Cd
Pr
12.00 · 66.7%
Tm
4.00 · 22.2%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
0.0605
eV/atom
Corrected total energy
-76.0517
eV
Raw total energy
-76.0517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
22.6824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1735_spg15

Decomposition

Tm2Cd Pr

Computed at

2023-07-06 17:22:16.609469

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: agm005679966).

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 agm005679966
data_agm005679966
_cell_length_a     6.28997
_cell_length_b     6.28994
_cell_length_c     16.74940
_cell_angle_alpha  105.74132
_cell_angle_beta   105.74170
_cell_angle_gamma  98.49391
_cell_volume       596.11767
_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 0.19198 0.35324 0.46835 1.00000
  Pr2 Pr 0.64675 0.80803 0.03165 1.00000
  Pr3 Pr 0.80802 0.64676 0.53165 1.00000
  Pr4 Pr 0.35325 0.19197 0.96835 1.00000
  Pr5 Pr 0.03002 0.62484 0.91378 1.00000
  Pr6 Pr 0.37515 0.96997 0.58622 1.00000
  Pr7 Pr 0.96998 0.37516 0.08622 1.00000
  Pr8 Pr 0.62485 0.03003 0.41378 1.00000
  Pr9 Pr 0.23319 0.95702 0.15978 1.00000
  Pr10 Pr 0.04298 0.76680 0.34022 1.00000
  Pr11 Pr 0.76681 0.04298 0.84022 1.00000
  Pr12 Pr 0.95702 0.23320 0.65978 1.00000
  Tm1 Tm 0.42967 0.43171 0.32253 1.00000
  Tm2 Tm 0.56830 0.57033 0.17747 1.00000
  Tm3 Tm 0.57033 0.56829 0.67747 1.00000
  Tm4 Tm 0.43170 0.42967 0.82253 1.00000
  Cd1 Cd 0.82576 0.17424 0.25000 1.00000
  Cd2 Cd 0.17424 0.82576 0.75000 1.00000
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