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Pm4Er5Cd

Alexandria ALEX

Alex-ID: agm006114942 · Space group: P4/mmm (#123)

Basic Information

Formula
Pm4Er5Cd
Alex-ID
agm006114942
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
310.83
ų
Cell a
3.5874
Å
Cell b
3.5874
Å
Cell c
24.1534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Er5Cd
Pm
4.00 · 40.0%
Er
5.00 · 50.0%
Cd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.0466
eV/atom
Corrected total energy
-43.2060
eV
Raw total energy
-43.2060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

PmEr2 PmErCd Pm2Cd

Computed at

2023-10-10 22:05:28

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: agm006114942).

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 agm006114942
data_agm006114942
_cell_length_a     3.58736
_cell_length_b     3.58735
_cell_length_c     24.15344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.83343
_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 0.00000 0.00000 0.18732 1.00000
  Pm2 Pm 0.00000 0.00000 0.39606 1.00000
  Pm3 Pm 0.00000 0.00000 0.60394 1.00000
  Pm4 Pm 0.00000 0.00000 0.81268 1.00000
  Er1 Er 0.50000 0.50000 0.08351 1.00000
  Er2 Er 0.50000 0.50000 0.29156 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.50000 0.50000 0.70844 1.00000
  Er5 Er 0.50000 0.50000 0.91649 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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