Navigation

HEAS Data Platform · Materials Science Database

PrTm2(TlCd)2

Alexandria ALEX

Alex-ID: agm004548872 · Space group: R-3m (#166)

Basic Information

Formula
PrTm2(TlCd)2
Alex-ID
agm004548872
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.03
ų
Cell a
5.0419
Å
Cell b
5.0419
Å
Cell c
9.1954
Å
α angle
74.09
°
β angle
74.09
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTm2(TlCd)2
Pr
1.00 · 14.3%
Tm
2.00 · 28.6%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1675
eV/atom
Formation energy
-0.1662
eV/atom
Corrected total energy
-21.4702
eV
Raw total energy
-21.4702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8986
Total magnetisation
0.1058
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Tm6TlCd5 Pr3Tl5 Tm3Tl2Cd TmCd2

Computed at

2022-06-22 01:44:54.909249

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: agm004548872).

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 agm004548872
data_agm004548872
_cell_length_a     5.04192
_cell_length_b     5.04192
_cell_length_c     9.19544
_cell_angle_alpha  74.08845
_cell_angle_beta   74.08845
_cell_angle_gamma  60.00000
_cell_volume       192.02814
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.13501 0.13501 0.59498 1.00000
  Tm2 Tm 0.86499 0.86499 0.40502 1.00000
  Tl1 Tl 0.73387 0.73387 0.79840 1.00000
  Tl2 Tl 0.26613 0.26613 0.20160 1.00000
  Cd1 Cd 0.56424 0.56424 0.30728 1.00000
  Cd2 Cd 0.43576 0.43576 0.69272 1.00000
Get direct link