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Pr2Tm2Cd2C

Alexandria ALEX

Alex-ID: agm017255693 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Tm2Cd2C
Alex-ID
agm017255693
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.30
ų
Cell a
7.9309
Å
Cell b
7.9309
Å
Cell c
6.9901
Å
α angle
70.57
°
β angle
109.43
°
γ angle
153.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm2Cd2C
Pr
2.00 · 28.6%
Tm
2.00 · 28.6%
Cd
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.2265
eV/atom
Corrected total energy
-31.1675
eV
Raw total energy
-31.1675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0723
eV
DOS at Fermi level
7.9004
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Tm2C PrCd

Computed at

2025-04-17 16:06:44

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: agm017255693).

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 agm017255693
data_agm017255693
_cell_length_a     7.93095
_cell_length_b     7.93095
_cell_length_c     6.99012
_cell_angle_alpha  70.57137
_cell_angle_beta   109.42863
_cell_angle_gamma  153.82257
_cell_volume       182.30402
_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
  Pr1 Pr 0.81913 0.18087 0.84798 1.00000
  Pr2 Pr 0.18087 0.81913 0.15202 1.00000
  Tm1 Tm 0.50374 0.49626 0.76982 1.00000
  Tm2 Tm 0.49626 0.50374 0.23018 1.00000
  Cd1 Cd 0.86529 0.13471 0.39913 1.00000
  Cd2 Cd 0.13471 0.86529 0.60087 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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