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PmEr5Cd6

Alexandria ALEX

Alex-ID: agm006088069 · Space group: Cmmm (#65)

Basic Information

Formula
PmEr5Cd6
Alex-ID
agm006088069
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
312.41
ų
Cell a
5.2634
Å
Cell b
7.4913
Å
Cell c
8.3490
Å
α angle
90.00
°
β angle
71.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr5Cd6
Cd
6.00 · 50.0%
Er
5.00 · 41.7%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.3088
eV/atom
Corrected total energy
-36.8123
eV
Raw total energy
-36.8123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.7757
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

ErCd PmCd

Computed at

2023-08-22 02:44:08.373004

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: agm006088069).

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 agm006088069
data_agm006088069
_cell_length_a     5.26338
_cell_length_b     7.49130
_cell_length_c     8.34897
_cell_angle_alpha  90.00010
_cell_angle_beta   71.62642
_cell_angle_gamma  90.00031
_cell_volume       312.41475
_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
  Cd1 Cd 0.83077 0.74453 0.33846 1.00000
  Cd2 Cd 0.83077 0.25547 0.33846 1.00000
  Cd3 Cd 0.50000 0.25439 1.00000 1.00000
  Cd4 Cd 0.50000 0.74561 0.00000 1.00000
  Cd5 Cd 0.16923 0.74453 0.66154 1.00000
  Cd6 Cd 0.16923 0.25547 0.66154 1.00000
  Er1 Er 0.66444 0.50000 0.67111 1.00000
  Er2 Er 0.33168 1.00000 0.33663 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66832 0.00000 0.66337 1.00000
  Er5 Er 0.33556 0.50000 0.32889 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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