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Pm3YCd2

Alexandria ALEX

Alex-ID: agm003422012 · Space group: Cmmm (#65)

Basic Information

Formula
Pm3YCd2
Alex-ID
agm003422012
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
350.90
ų
Cell a
4.9218
Å
Cell b
9.6819
Å
Cell c
9.1499
Å
α angle
121.95
°
β angle
105.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3YCd2
Pm
6.00 · 50.0%
Y
2.00 · 16.7%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.1346
eV/atom
Corrected total energy
-46.7388
eV
Raw total energy
-46.7388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
13.9180
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_856_spg65

Decomposition

Pm2Cd YCd Pm

Computed at

2022-02-15 17:58:35.189527

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: agm003422012).

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 agm003422012
data_agm003422012
_cell_length_a     4.92182
_cell_length_b     9.68195
_cell_length_c     9.14986
_cell_angle_alpha  121.94755
_cell_angle_beta   105.60263
_cell_angle_gamma  89.99944
_cell_volume       350.89640
_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 0.25000 1.00000 1.00000
  Pm2 Pm 0.50000 0.75000 0.00000 1.00000
  Pm3 Pm 0.82700 0.07711 0.65421 1.00000
  Pm4 Pm 0.17300 0.42289 0.34578 1.00000
  Pm5 Pm 0.17300 0.92289 0.34579 1.00000
  Pm6 Pm 0.82700 0.57711 0.65422 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.33514 0.33518 0.67027 1.00000
  Cd2 Cd 0.66492 0.16481 0.32973 1.00000
  Cd3 Cd 0.33508 0.83519 0.67027 1.00000
  Cd4 Cd 0.66486 0.66482 0.32973 1.00000
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