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PmY(MgCd2)2

Alexandria ALEX

Alex-ID: agm033740376 · Space group: R-3m (#166)

Basic Information

Formula
PmY(MgCd2)2
Alex-ID
agm033740376
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.16
ų
Cell a
8.8857
Å
Cell b
8.8857
Å
Cell c
8.8857
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY(MgCd2)2
Pm
1.00 · 12.5%
Y
1.00 · 12.5%
Mg
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.3208
eV/atom
Corrected total energy
-20.6632
eV
Raw total energy
-20.6632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

PmMgCd2 YMgCd2

Computed at

2024-09-30 11:50:54.603684

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: agm033740376).

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 agm033740376
data_agm033740376
_cell_length_a     8.88570
_cell_length_b     8.88570
_cell_length_c     8.88570
_cell_angle_alpha  33.57812
_cell_angle_beta   33.57812
_cell_angle_gamma  33.57812
_cell_volume       191.16045
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.74965 0.74965 0.74965 1.00000
  Mg2 Mg 0.25035 0.25035 0.25035 1.00000
  Cd1 Cd 0.37367 0.37367 0.37367 1.00000
  Cd2 Cd 0.87667 0.87667 0.87667 1.00000
  Cd3 Cd 0.12333 0.12333 0.12333 1.00000
  Cd4 Cd 0.62633 0.62633 0.62633 1.00000
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