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Pr7TmCd4

Alexandria ALEX

Alex-ID: agm003666096 · Space group: C2/m (#12)

Basic Information

Formula
Pr7TmCd4
Alex-ID
agm003666096
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.43
ų
Cell a
5.9091
Å
Cell b
9.2906
Å
Cell c
8.1351
Å
α angle
70.06
°
β angle
68.70
°
γ angle
71.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7TmCd4
Pr
7.00 · 58.3%
Tm
1.00 · 8.3%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1833
eV/atom
Formation energy
-0.0252
eV/atom
Corrected total energy
-41.9558
eV
Raw total energy
-41.9558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
14.2990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Tm2Cd Pr PrCd

Computed at

2022-04-08 17:05:25.296806

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: agm003666096).

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 agm003666096
data_agm003666096
_cell_length_a     5.90912
_cell_length_b     9.29065
_cell_length_c     8.13506
_cell_angle_alpha  70.05598
_cell_angle_beta   68.70385
_cell_angle_gamma  71.45710
_cell_volume       381.42927
_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 0.79597 0.88464 0.52343 1.00000
  Pr2 Pr 0.20403 0.11536 0.47657 1.00000
  Pr3 Pr 0.06932 0.59296 0.26840 1.00000
  Pr4 Pr 0.93068 0.40704 0.73160 1.00000
  Pr5 Pr 0.26257 0.69498 0.77987 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.73743 0.30502 0.22013 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.54003 0.28801 0.63193 1.00000
  Cd2 Cd 0.45997 0.71199 0.36807 1.00000
  Cd3 Cd 0.68118 0.65631 0.98134 1.00000
  Cd4 Cd 0.31882 0.34369 0.01866 1.00000
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