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Pm4CdRe

Alexandria ALEX

Alex-ID: agm005804697 · Space group: C2/c (#15)

Basic Information

Formula
Pm4CdRe
Alex-ID
agm005804697
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
357.59
ų
Cell a
6.3567
Å
Cell b
7.9884
Å
Cell c
7.9884
Å
α angle
112.51
°
β angle
99.56
°
γ angle
99.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4CdRe
Pm
8.00 · 66.7%
Cd
2.00 · 16.7%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.0691
eV/atom
Corrected total energy
-65.5771
eV
Raw total energy
-65.5771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
11.9704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Pm2Cd Pm Re

Computed at

2023-07-27 21:56:49.037475

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: agm005804697).

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 agm005804697
data_agm005804697
_cell_length_a     6.35671
_cell_length_b     7.98840
_cell_length_c     7.98840
_cell_angle_alpha  112.51100
_cell_angle_beta   99.56373
_cell_angle_gamma  99.56367
_cell_volume       357.58787
_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
  Pm1 Pm 0.89197 0.63984 0.79760 1.00000
  Pm2 Pm 0.04608 0.93723 0.27693 1.00000
  Pm3 Pm 0.60803 0.20240 0.36016 1.00000
  Pm4 Pm 0.45392 0.72307 0.06277 1.00000
  Pm5 Pm 0.54608 0.27693 0.93723 1.00000
  Pm6 Pm 0.39197 0.79760 0.63984 1.00000
  Pm7 Pm 0.95392 0.06277 0.72307 1.00000
  Pm8 Pm 0.10803 0.36016 0.20240 1.00000
  Cd1 Cd 0.75000 0.62384 0.37616 1.00000
  Cd2 Cd 0.25000 0.37616 0.62384 1.00000
  Re1 Re 0.25000 0.99993 0.00007 1.00000
  Re2 Re 0.75000 0.00007 0.99993 1.00000
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