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Pr4ErCd2

Alexandria ALEX

Alex-ID: agm003458486 · Space group: P1 (#1)

Basic Information

Formula
Pr4ErCd2
Alex-ID
agm003458486
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
442.91
ų
Cell a
8.6804
Å
Cell b
9.6945
Å
Cell c
9.1563
Å
α angle
139.89
°
β angle
115.37
°
γ angle
76.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4ErCd2
Pr
8.00 · 57.1%
Er
2.00 · 14.3%
Cd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0986
eV/atom
Formation energy
-0.0813
eV/atom
Corrected total energy
-52.2301
eV
Raw total energy
-52.2301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
16.6657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1101_spg1

Decomposition

Er2Cd Pr PrCd

Computed at

2022-02-16 15:17:18.391238

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: agm003458486).

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 agm003458486
data_agm003458486
_cell_length_a     8.68036
_cell_length_b     9.69454
_cell_length_c     9.15628
_cell_angle_alpha  139.89084
_cell_angle_beta   115.36634
_cell_angle_gamma  76.36667
_cell_volume       442.91460
_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 0.77104 0.06691 0.11012 1.00000
  Pr2 Pr 0.28947 0.77238 0.41112 1.00000
  Pr3 Pr 0.06190 0.66792 0.83144 1.00000
  Pr4 Pr 0.84774 0.93959 0.64632 1.00000
  Pr5 Pr 0.23294 0.18691 0.44248 1.00000
  Pr6 Pr 0.55348 0.33330 0.94299 1.00000
  Pr7 Pr 0.43621 0.63714 0.70354 1.00000
  Pr8 Pr 0.84535 0.69012 0.10704 1.00000
  Er1 Er 0.00554 0.44106 0.27520 1.00000
  Er2 Er 0.31381 0.15108 0.05335 1.00000
  Cd1 Cd 0.66611 0.23242 0.52779 1.00000
  Cd2 Cd 0.47593 0.81461 0.19592 1.00000
  Cd3 Cd 0.67139 0.54953 0.47253 1.00000
  Cd4 Cd 0.07907 0.26702 0.78017 1.00000
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