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Pr7ErCd4

Alexandria ALEX

Alex-ID: agm003666098 · Space group: C2/m (#12)

Basic Information

Formula
Pr7ErCd4
Alex-ID
agm003666098
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.99
ų
Cell a
5.9111
Å
Cell b
9.2939
Å
Cell c
8.1375
Å
α angle
70.15
°
β angle
68.70
°
γ angle
71.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7ErCd4
Pr
7.00 · 58.3%
Er
1.00 · 8.3%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1837
eV/atom
Formation energy
-0.0253
eV/atom
Corrected total energy
-42.0488
eV
Raw total energy
-42.0488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
14.3919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Er2Cd Pr PrCd

Computed at

2022-04-08 17:53:17.009293

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: agm003666098).

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 agm003666098
data_agm003666098
_cell_length_a     5.91110
_cell_length_b     9.29389
_cell_length_c     8.13750
_cell_angle_alpha  70.15179
_cell_angle_beta   68.70308
_cell_angle_gamma  71.45740
_cell_volume       381.98813
_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 0.79563 0.88454 0.52420 1.00000
  Pr2 Pr 0.20437 0.11546 0.47580 1.00000
  Pr3 Pr 0.06916 0.59294 0.26875 1.00000
  Pr4 Pr 0.93084 0.40706 0.73125 1.00000
  Pr5 Pr 0.26301 0.69418 0.77981 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.73699 0.30582 0.22019 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.54033 0.28694 0.63240 1.00000
  Cd2 Cd 0.45967 0.71306 0.36760 1.00000
  Cd3 Cd 0.68124 0.65642 0.98111 1.00000
  Cd4 Cd 0.31876 0.34358 0.01889 1.00000
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