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PmY2Cd3

Alexandria ALEX

Alex-ID: agm005709140 · Space group: Cmmm (#65)

Basic Information

Formula
PmY2Cd3
Alex-ID
agm005709140
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
323.95
ų
Cell a
5.3173
Å
Cell b
8.4194
Å
Cell c
7.6263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY2Cd3
Pm
2.00 · 16.7%
Y
4.00 · 33.3%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.3350
eV/atom
Corrected total energy
-44.9147
eV
Raw total energy
-44.9147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.6714
Total magnetisation
1.1108
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

YCd PmCd

Computed at

2023-08-25 08:05:58.555776

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: agm005709140).

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 agm005709140
data_agm005709140
_cell_length_a     5.31729
_cell_length_b     8.41943
_cell_length_c     7.62635
_cell_angle_alpha  89.99999
_cell_angle_beta   89.99998
_cell_angle_gamma  71.59241
_cell_volume       323.95148
_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 0.33408 0.33184 0.00000 1.00000
  Pm2 Pm 0.66592 0.66816 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.33171 0.33658 0.50000 1.00000
  Y4 Y 0.66829 0.66342 0.50000 1.00000
  Cd1 Cd 0.83534 0.32930 0.74268 1.00000
  Cd2 Cd 0.50000 1.00000 0.25746 1.00000
  Cd3 Cd 0.16466 0.67070 0.25732 1.00000
  Cd4 Cd 0.83535 0.32930 0.25732 1.00000
  Cd5 Cd 0.16465 0.67070 0.74268 1.00000
  Cd6 Cd 0.50000 0.00000 0.74254 1.00000
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