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Pr3TlCd2Ag3

Alexandria ALEX

Alex-ID: agm033353864 · Space group: Amm2 (#38)

Basic Information

Formula
Pr3TlCd2Ag3
Alex-ID
agm033353864
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
230.55
ų
Cell a
8.1092
Å
Cell b
8.1092
Å
Cell c
4.0261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3TlCd2Ag3
Pr
3.00 · 33.3%
Tl
1.00 · 11.1%
Cd
2.00 · 22.2%
Ag
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.3101
eV/atom
Corrected total energy
-29.9098
eV
Raw total energy
-29.9098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

PrCdAg PrAg2 Pr14Ag51 Pr3Tl5

Computed at

2024-11-01 11:50:02.672661

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: agm033353864).

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 agm033353864
data_agm033353864
_cell_length_a     8.10916
_cell_length_b     8.10916
_cell_length_c     4.02605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.44393
_cell_volume       230.55150
_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 0.59869 0.59869 0.50000 1.00000
  Pr2 Pr 0.40500 0.99971 0.50000 1.00000
  Pr3 Pr 0.99971 0.40500 0.50000 1.00000
  Tl1 Tl 0.26217 0.26217 0.00000 1.00000
  Cd1 Cd 0.73651 0.99967 0.00000 1.00000
  Cd2 Cd 0.99967 0.73651 0.00000 1.00000
  Ag1 Ag 0.33418 0.67136 0.00000 1.00000
  Ag2 Ag 0.67136 0.33418 0.00000 1.00000
  Ag3 Ag 0.99262 0.99262 0.50000 1.00000
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