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Pr3Er8Tm3

Alexandria ALEX

Alex-ID: agm005693630 · Space group: Immm (#71)

Basic Information

Formula
Pr3Er8Tm3
Alex-ID
agm005693630
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
451.86
ų
Cell a
5.6136
Å
Cell b
9.6299
Å
Cell c
9.6299
Å
α angle
101.81
°
β angle
73.05
°
γ angle
73.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Er8Tm3
Pr
3.00 · 21.4%
Er
8.00 · 57.1%
Tm
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
0.1105
eV/atom
Corrected total energy
-62.7215
eV
Raw total energy
-62.7215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
23.7098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Er2Tm Er5Tm Pr

Computed at

2023-06-30 23:19:08.932512

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: agm005693630).

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 agm005693630
data_agm005693630
_cell_length_a     5.61360
_cell_length_b     9.62991
_cell_length_c     9.62992
_cell_angle_alpha  101.80708
_cell_angle_beta   73.05283
_cell_angle_gamma  73.05281
_cell_volume       451.86327
_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 0.50000 1.00000 0.00000 1.00000
  Pr2 Pr 1.00000 0.81650 0.18350 1.00000
  Pr3 Pr 0.00000 0.18351 0.81649 1.00000
  Er1 Er 0.66074 0.11889 0.55928 1.00000
  Er2 Er 0.33926 0.88110 0.44071 1.00000
  Er3 Er 0.66074 0.55929 0.11890 1.00000
  Er4 Er 0.33926 0.44072 0.88111 1.00000
  Er5 Er 0.84295 0.75940 0.55512 1.00000
  Er6 Er 0.15704 0.24060 0.44488 1.00000
  Er7 Er 0.84296 0.55512 0.75940 1.00000
  Er8 Er 0.15705 0.44488 0.24060 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.79462 0.20546 0.20547 1.00000
  Tm3 Tm 0.20538 0.79453 0.79454 1.00000
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