Navigation

HEAS Data Platform · Materials Science Database

Pr2Er12Tm5

Alexandria ALEX

Alex-ID: agm005663374 · Space group: P-1 (#2)

Basic Information

Formula
Pr2Er12Tm5
Alex-ID
agm005663374
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
587.30
ų
Cell a
6.1013
Å
Cell b
10.5628
Å
Cell c
12.6918
Å
α angle
133.82
°
β angle
94.68
°
γ angle
84.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Er12Tm5
Pr
2.00 · 10.5%
Er
12.00 · 63.2%
Tm
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
0.0264
eV/atom
Corrected total energy
-86.1779
eV
Raw total energy
-86.1779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.5306
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

Er2Tm Er5Tm Pr

Computed at

2023-06-26 05:43:14.073610

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: agm005663374).

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 agm005663374
data_agm005663374
_cell_length_a     6.10134
_cell_length_b     10.56280
_cell_length_c     12.69184
_cell_angle_alpha  133.82073
_cell_angle_beta   94.67842
_cell_angle_gamma  84.47880
_cell_volume       587.29660
_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 0.57895 0.84047 0.81365 1.00000
  Pr2 Pr 0.42105 0.15953 0.18635 1.00000
  Er1 Er 0.94758 0.10448 0.29117 1.00000
  Er2 Er 0.10469 0.78629 0.92028 1.00000
  Er3 Er 0.63228 0.73377 0.02618 1.00000
  Er4 Er 0.20985 0.58196 0.34288 1.00000
  Er5 Er 0.68439 0.63251 0.23674 1.00000
  Er6 Er 0.52667 0.94870 0.60425 1.00000
  Er7 Er 0.47333 0.05130 0.39575 1.00000
  Er8 Er 0.79015 0.41804 0.65712 1.00000
  Er9 Er 0.31561 0.36749 0.76326 1.00000
  Er10 Er 0.89531 0.21371 0.07972 1.00000
  Er11 Er 0.36772 0.26623 0.97382 1.00000
  Er12 Er 0.05242 0.89552 0.70883 1.00000
  Tm1 Tm 0.26155 0.47245 0.55253 1.00000
  Tm2 Tm 0.15786 0.68335 0.13177 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.84214 0.31665 0.86823 1.00000
  Tm5 Tm 0.73845 0.52755 0.44747 1.00000
Get direct link