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Pm6Pr3Cd

Alexandria ALEX

Alex-ID: agm006059797 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pm6Pr3Cd
Alex-ID
agm006059797
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
672.84
ų
Cell a
5.2346
Å
Cell b
11.0913
Å
Cell c
11.6098
Å
α angle
93.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Pr3Cd
Pm
12.00 · 60.0%
Pr
6.00 · 30.0%
Cd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.0203
eV/atom
Corrected total energy
-87.9642
eV
Raw total energy
-87.9642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.5163
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_281_spg11

Decomposition

Pm2Pr Pm2Cd Pr

Computed at

2023-09-13 19:26:58

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: agm006059797).

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 agm006059797
data_agm006059797
_cell_length_a     5.23465
_cell_length_b     11.09126
_cell_length_c     11.60978
_cell_angle_alpha  93.43054
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       672.84242
_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 0.25000 0.45005 0.10015 1.00000
  Pm2 Pm 0.75000 0.54995 0.89985 1.00000
  Pm3 Pm 0.25000 0.15540 0.17831 1.00000
  Pm4 Pm 0.75000 0.84460 0.82169 1.00000
  Pm5 Pm 0.25000 0.65793 0.70561 1.00000
  Pm6 Pm 0.75000 0.34207 0.29439 1.00000
  Pm7 Pm 0.25000 0.22316 0.48770 1.00000
  Pm8 Pm 0.75000 0.77684 0.51230 1.00000
  Pm9 Pm 0.25000 0.87313 0.32301 1.00000
  Pm10 Pm 0.75000 0.12687 0.67699 1.00000
  Pm11 Pm 0.25000 0.04190 0.88601 1.00000
  Pm12 Pm 0.75000 0.95810 0.11399 1.00000
  Pr1 Pr 0.25000 0.55255 0.40495 1.00000
  Pr2 Pr 0.75000 0.44745 0.59505 1.00000
  Pr3 Pr 0.25000 0.34249 0.78808 1.00000
  Pr4 Pr 0.75000 0.65751 0.21192 1.00000
  Pr5 Pr 0.25000 0.75551 0.01509 1.00000
  Pr6 Pr 0.75000 0.24449 0.98491 1.00000
  Cd1 Cd 0.25000 0.94198 0.61251 1.00000
  Cd2 Cd 0.75000 0.05803 0.38749 1.00000
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