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Pr2Y2Tm3

Alexandria ALEX

Alex-ID: agm005550893 · Space group: I2_13 (#199)

Basic Information

Formula
Pr2Y2Tm3
Alex-ID
agm005550893
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
464.34
ų
Cell a
8.4493
Å
Cell b
8.4493
Å
Cell c
8.4493
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y2Tm3
Pr
4.00 · 28.6%
Y
4.00 · 28.6%
Tm
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2270
eV/atom
Formation energy
0.2209
eV/atom
Corrected total energy
-68.7251
eV
Raw total energy
-68.7251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

PrY2 YTm2 Pr

Computed at

2023-06-10 00:32:56.575744

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: agm005550893).

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 agm005550893
data_agm005550893
_cell_length_a     8.44926
_cell_length_b     8.44926
_cell_length_c     8.44926
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       464.33863
_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 0.00000 0.81517 1.00000
  Pr2 Pr 0.50000 0.81517 0.50000 1.00000
  Pr3 Pr 0.18483 0.68483 0.68483 1.00000
  Pr4 Pr 0.31517 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.41403 1.00000
  Y2 Y 0.50000 0.41403 0.50000 1.00000
  Y3 Y 0.58597 0.08597 0.08597 1.00000
  Y4 Y 0.91403 0.50000 0.00000 1.00000
  Tm1 Tm 0.69468 0.75000 0.94468 1.00000
  Tm2 Tm 0.80532 0.25000 0.55532 1.00000
  Tm3 Tm 0.05532 0.30532 0.25000 1.00000
  Tm4 Tm 0.44468 0.19468 0.75000 1.00000
  Tm5 Tm 0.25000 0.94468 0.19468 1.00000
  Tm6 Tm 0.75000 0.55532 0.30532 1.00000
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