Navigation

HEAS Data Platform · Materials Science Database

Pr2Er12Th5

Alexandria ALEX

Alex-ID: agm005663845 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Pr2Er12Th5
Alex-ID
agm005663845
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
608.99
ų
Cell a
6.0119
Å
Cell b
9.8045
Å
Cell c
12.0240
Å
α angle
120.09
°
β angle
95.27
°
γ angle
90.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Er12Th5
Pr
2.00 · 10.5%
Er
12.00 · 63.2%
Th
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
0.1506
eV/atom
Corrected total energy
-98.5728
eV
Raw total energy
-98.5728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
28.4360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_311_spg2

Decomposition

Pr2Er7 Er2Th Pr

Computed at

2023-06-27 14:37:09.927983

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: agm005663845).

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 agm005663845
data_agm005663845
_cell_length_a     6.01191
_cell_length_b     9.80453
_cell_length_c     12.02396
_cell_angle_alpha  120.09423
_cell_angle_beta   95.27186
_cell_angle_gamma  90.94827
_cell_volume       608.99416
_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 0.70716 0.98655 0.91511 1.00000
  Pr2 Pr 0.29284 0.01345 0.08489 1.00000
  Er1 Er 0.84322 0.03626 0.22561 1.00000
  Er2 Er 0.05137 0.65676 0.84062 1.00000
  Er3 Er 0.58175 0.66043 0.98195 1.00000
  Er4 Er 0.03539 0.64583 0.46969 1.00000
  Er5 Er 0.61670 0.69243 0.28669 1.00000
  Er6 Er 0.55109 0.92674 0.60091 1.00000
  Er7 Er 0.44891 0.07326 0.39909 1.00000
  Er8 Er 0.96461 0.35417 0.53031 1.00000
  Er9 Er 0.38330 0.30757 0.71331 1.00000
  Er10 Er 0.94863 0.34324 0.15938 1.00000
  Er11 Er 0.41825 0.33957 0.01805 1.00000
  Er12 Er 0.15678 0.96374 0.77439 1.00000
  Th1 Th 0.51884 0.61462 0.65451 1.00000
  Th2 Th 0.10252 0.68199 0.15161 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.89748 0.31801 0.84839 1.00000
  Th5 Th 0.48116 0.38538 0.34549 1.00000
Get direct link