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Pr3Tm2Cd7

Alexandria ALEX

Alex-ID: agm101650950 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Tm2Cd7
Alex-ID
agm101650950
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
321.16
ų
Cell a
10.4817
Å
Cell b
10.4817
Å
Cell c
10.4817
Å
α angle
34.01
°
β angle
34.01
°
γ angle
34.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Tm2Cd7
Pr
3.00 · 25.0%
Tm
2.00 · 16.7%
Cd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-0.2415
eV/atom
Corrected total energy
-32.6577
eV
Raw total energy
-32.6577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6087
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

PrCd2 TmCd PrCd

Computed at

2025-05-15 19:20:26

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: agm101650950).

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 agm101650950
data_agm101650950
_cell_length_a     10.48167
_cell_length_b     10.48167
_cell_length_c     10.48167
_cell_angle_alpha  34.01033
_cell_angle_beta   34.01033
_cell_angle_gamma  34.01033
_cell_volume       321.15565
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.86213 0.86213 0.86213 1.00000
  Pr3 Pr 0.13787 0.13787 0.13787 1.00000
  Tm1 Tm 0.66696 0.66696 0.66696 1.00000
  Tm2 Tm 0.33304 0.33304 0.33304 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.40949 0.40949 0.91835 1.00000
  Cd3 Cd 0.91835 0.40949 0.40949 1.00000
  Cd4 Cd 0.40949 0.91835 0.40949 1.00000
  Cd5 Cd 0.59051 0.59051 0.08165 1.00000
  Cd6 Cd 0.59051 0.08165 0.59051 1.00000
  Cd7 Cd 0.08165 0.59051 0.59051 1.00000
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