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Pr3Y3Tm8

Alexandria ALEX

Alex-ID: agm005690405 · Space group: Immm (#71)

Basic Information

Formula
Pr3Y3Tm8
Alex-ID
agm005690405
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
455.83
ų
Cell a
5.6199
Å
Cell b
9.6610
Å
Cell c
9.6610
Å
α angle
101.69
°
β angle
73.08
°
γ angle
73.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y3Tm8
Pr
3.00 · 21.4%
Y
3.00 · 21.4%
Tm
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
0.1128
eV/atom
Corrected total energy
-67.9344
eV
Raw total energy
-67.9344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
24.2208
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

YTm7 YTm2 Pr

Computed at

2023-06-29 11:27:05.683516

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: agm005690405).

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 agm005690405
data_agm005690405
_cell_length_a     5.61988
_cell_length_b     9.66102
_cell_length_c     9.66102
_cell_angle_alpha  101.68981
_cell_angle_beta   73.07934
_cell_angle_gamma  73.07934
_cell_volume       455.83203
_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 0.00000 0.00000 1.00000
  Pr2 Pr 1.00000 0.81378 0.18622 1.00000
  Pr3 Pr 0.00000 0.18622 0.81378 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.79782 0.20228 0.20228 1.00000
  Y3 Y 0.20218 0.79772 0.79772 1.00000
  Tm1 Tm 0.66111 0.11756 0.56002 1.00000
  Tm2 Tm 0.33889 0.88244 0.43998 1.00000
  Tm3 Tm 0.66111 0.56002 0.11756 1.00000
  Tm4 Tm 0.33889 0.43998 0.88244 1.00000
  Tm5 Tm 0.84351 0.75909 0.55423 1.00000
  Tm6 Tm 0.15649 0.24091 0.44577 1.00000
  Tm7 Tm 0.84351 0.55423 0.75909 1.00000
  Tm8 Tm 0.15649 0.44577 0.24091 1.00000
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