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PrEr3Tm8

Alexandria ALEX

Alex-ID: agm005960324 · Space group: Immm (#71)

Basic Information

Formula
PrEr3Tm8
Alex-ID
agm005960324
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
397.67
ų
Cell a
8.5381
Å
Cell b
8.5381
Å
Cell c
8.5381
Å
α angle
97.67
°
β angle
98.08
°
γ angle
136.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr3Tm8
Pr
1.00 · 8.3%
Er
3.00 · 25.0%
Tm
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3421
eV/atom
Formation energy
0.3324
eV/atom
Corrected total energy
-50.2561
eV
Raw total energy
-50.2561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
17.1005
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

ErTm2 ErTm5 Pr

Computed at

2023-09-09 10:19:31.691859

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: agm005960324).

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 agm005960324
data_agm005960324
_cell_length_a     8.53808
_cell_length_b     8.53809
_cell_length_c     8.53808
_cell_angle_alpha  97.67385
_cell_angle_beta   98.07998
_cell_angle_gamma  136.54470
_cell_volume       397.67336
_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 0.99999 0.99999 0.00000 1.00000
  Er1 Er 0.50000 0.75899 0.25900 1.00000
  Er2 Er 0.50000 0.24100 0.74100 1.00000
  Er3 Er 0.99998 0.49998 0.50000 1.00000
  Tm1 Tm 0.50410 0.24636 0.25819 1.00000
  Tm2 Tm 0.49590 0.75411 0.74224 1.00000
  Tm3 Tm 0.01187 0.75366 0.25776 1.00000
  Tm4 Tm 0.98817 0.24591 0.74181 1.00000
  Tm5 Tm 0.16975 0.25103 0.42064 1.00000
  Tm6 Tm 0.83025 0.25089 0.08128 1.00000
  Tm7 Tm 0.16961 0.74897 0.91872 1.00000
  Tm8 Tm 0.83039 0.74911 0.57936 1.00000
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