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Pm2CdC2

Alexandria ALEX

Alex-ID: agm005873541 · Space group: C2/c (#15)

Basic Information

Formula
Pm2CdC2
Alex-ID
agm005873541
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
209.54
ų
Cell a
4.0814
Å
Cell b
6.9579
Å
Cell c
8.3576
Å
α angle
113.65
°
β angle
104.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CdC2
Pm
4.00 · 40.0%
Cd
2.00 · 20.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2541
eV/atom
Corrected total energy
-60.2859
eV
Raw total energy
-60.2859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
4.1505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1473_spg15

Decomposition

Pm2CdC2

Computed at

2023-08-03 11:46:43.796571

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: agm005873541).

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 agm005873541
data_agm005873541
_cell_length_a     4.08137
_cell_length_b     6.95794
_cell_length_c     8.35762
_cell_angle_alpha  113.64813
_cell_angle_beta   104.13283
_cell_angle_gamma  90.00000
_cell_volume       209.54320
_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 0.51253 0.90189 0.69221 1.00000
  Pm2 Pm 0.17968 0.40189 0.69221 1.00000
  Pm3 Pm 0.48747 0.09811 0.30779 1.00000
  Pm4 Pm 0.82032 0.59811 0.30779 1.00000
  Cd1 Cd 0.09767 0.25000 1.00000 1.00000
  Cd2 Cd 0.90233 0.75000 0.00000 1.00000
  C1 C 0.35558 0.51500 0.44832 1.00000
  C2 C 0.90726 0.98500 0.55168 1.00000
  C3 C 0.64442 0.48500 0.55168 1.00000
  C4 C 0.09274 0.01500 0.44832 1.00000
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