Navigation

HEAS Data Platform · Materials Science Database

Pr2Tm5Tl

Alexandria ALEX

Alex-ID: agm003471685 · Space group: Cmcm (#63)

Basic Information

Formula
Pr2Tm5Tl
Alex-ID
agm003471685
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
641.95
ų
Cell a
5.2273
Å
Cell b
11.0669
Å
Cell c
11.4200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm5Tl
Pr
4.00 · 25.0%
Tm
10.00 · 62.5%
Tl
2.00 · 12.5%

Energy & Stability

Energy above hull
0.7364
eV/atom
Formation energy
0.6301
eV/atom
Corrected total energy
-58.5018
eV
Raw total energy
-58.5018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
23.5231
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C5_415_spg63

Decomposition

PrTm15 Pr5Tl3

Computed at

2022-02-22 20:44:14.127930

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: agm003471685).

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 agm003471685
data_agm003471685
_cell_length_a     5.22728
_cell_length_b     11.06686
_cell_length_c     11.41999
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.66049
_cell_volume       641.95358
_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 0.87006 0.74012 0.39856 1.00000
  Pr2 Pr 0.87006 0.74012 0.10144 1.00000
  Pr3 Pr 0.12994 0.25988 0.60144 1.00000
  Pr4 Pr 0.12994 0.25988 0.89856 1.00000
  Tm1 Tm 0.97031 0.94062 0.87833 1.00000
  Tm2 Tm 0.97031 0.94062 0.62167 1.00000
  Tm3 Tm 0.27061 0.54122 0.41532 1.00000
  Tm4 Tm 0.27061 0.54122 0.08468 1.00000
  Tm5 Tm 0.72239 0.44478 0.25000 1.00000
  Tm6 Tm 0.27761 0.55522 0.75000 1.00000
  Tm7 Tm 0.72939 0.45878 0.58468 1.00000
  Tm8 Tm 0.72939 0.45878 0.91532 1.00000
  Tm9 Tm 0.02969 0.05938 0.12167 1.00000
  Tm10 Tm 0.02969 0.05938 0.37833 1.00000
  Tl1 Tl 0.84900 0.69801 0.75000 1.00000
  Tl2 Tl 0.15100 0.30199 0.25000 1.00000
Get direct link