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CaPm2TmCd4

Alexandria ALEX

Alex-ID: agm033693840 · Space group: R-3m (#166)

Basic Information

Formula
CaPm2TmCd4
Alex-ID
agm033693840
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.11
ų
Cell a
9.2839
Å
Cell b
9.2839
Å
Cell c
9.2839
Å
α angle
33.67
°
β angle
33.67
°
γ angle
33.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm2TmCd4
Ca
1.00 · 12.5%
Pm
2.00 · 25.0%
Tm
1.00 · 12.5%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.3343
eV/atom
Corrected total energy
-22.3434
eV
Raw total energy
-22.3434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

PmCd CaPmCd2 TmCd

Computed at

2024-11-09 13:32:57.156929

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: agm033693840).

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 agm033693840
data_agm033693840
_cell_length_a     9.28390
_cell_length_b     9.28390
_cell_length_c     9.28390
_cell_angle_alpha  33.66983
_cell_angle_beta   33.66983
_cell_angle_gamma  33.66983
_cell_volume       219.11415
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.75015 0.75015 0.75015 1.00000
  Pm2 Pm 0.24985 0.24985 0.24985 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.37651 0.37651 0.37651 1.00000
  Cd2 Cd 0.87345 0.87345 0.87345 1.00000
  Cd3 Cd 0.12655 0.12655 0.12655 1.00000
  Cd4 Cd 0.62349 0.62349 0.62349 1.00000
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