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Ce2Pr(TlCd)2

Alexandria ALEX

Alex-ID: agm004548874 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Pr(TlCd)2
Alex-ID
agm004548874
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.43
ų
Cell a
4.8729
Å
Cell b
4.8729
Å
Cell c
9.7245
Å
α angle
75.49
°
β angle
75.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr(TlCd)2
Ce
2.00 · 28.6%
Pr
1.00 · 14.3%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.1522
eV/atom
Corrected total energy
-24.2970
eV
Raw total energy
-24.2970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.3217
Total magnetisation
2.3320
μB

Additional Information

Prototype ID

AB2C2D2_141_spg166

Decomposition

Ce2PrCd6 CeTl PrTl

Computed at

2022-06-22 01:29:34.280083

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: agm004548874).

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 agm004548874
data_agm004548874
_cell_length_a     4.87295
_cell_length_b     4.87295
_cell_length_c     9.72447
_cell_angle_alpha  75.48990
_cell_angle_beta   75.48990
_cell_angle_gamma  60.00000
_cell_volume       191.42506
_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
  Ce1 Ce 0.14653 0.14653 0.56040 1.00000
  Ce2 Ce 0.85347 0.85347 0.43960 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.72931 0.72931 0.81206 1.00000
  Tl2 Tl 0.27069 0.27069 0.18794 1.00000
  Cd1 Cd 0.57511 0.57511 0.27466 1.00000
  Cd2 Cd 0.42489 0.42489 0.72534 1.00000
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