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Pr6Er5Th2

Alexandria ALEX

Alex-ID: agm005668533 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr6Er5Th2
Alex-ID
agm005668533
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
887.11
ų
Cell a
3.6549
Å
Cell b
11.7979
Å
Cell c
20.5730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Er5Th2
Pr
12.00 · 46.2%
Er
10.00 · 38.5%
Th
4.00 · 15.4%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
0.1309
eV/atom
Corrected total energy
-129.3210
eV
Raw total energy
-129.3210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.8133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Pr2Er7 Er2Th Pr

Computed at

2023-06-20 17:51:48.954077

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: agm005668533).

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 agm005668533
data_agm005668533
_cell_length_a     3.65491
_cell_length_b     11.79786
_cell_length_c     20.57297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       887.11002
_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 0.07860 0.36299 1.00000
  Pr2 Pr 0.00000 0.92140 0.63701 1.00000
  Pr3 Pr 0.00000 0.57860 0.13701 1.00000
  Pr4 Pr 0.00000 0.42140 0.86299 1.00000
  Pr5 Pr 0.50000 0.32303 0.12902 1.00000
  Pr6 Pr 0.50000 0.67697 0.87098 1.00000
  Pr7 Pr 0.50000 0.82303 0.37098 1.00000
  Pr8 Pr 0.50000 0.17697 0.62902 1.00000
  Pr9 Pr 0.00000 0.56648 0.42616 1.00000
  Pr10 Pr 0.00000 0.43352 0.57384 1.00000
  Pr11 Pr 0.00000 0.06648 0.07384 1.00000
  Pr12 Pr 0.00000 0.93352 0.92616 1.00000
  Er1 Er 0.50000 0.30513 0.43458 1.00000
  Er2 Er 0.50000 0.69487 0.56542 1.00000
  Er3 Er 0.50000 0.80513 0.06542 1.00000
  Er4 Er 0.50000 0.19487 0.93458 1.00000
  Er5 Er 0.50000 0.58860 0.27972 1.00000
  Er6 Er 0.50000 0.41140 0.72028 1.00000
  Er7 Er 0.50000 0.08860 0.22028 1.00000
  Er8 Er 0.50000 0.91140 0.77972 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.32887 0.27945 1.00000
  Th2 Th 0.00000 0.67113 0.72055 1.00000
  Th3 Th 0.00000 0.82887 0.22055 1.00000
  Th4 Th 0.00000 0.17113 0.77945 1.00000
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