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Pr2(YTm)3

Alexandria ALEX

Alex-ID: agm003327768 · Space group: Immm (#71)

Basic Information

Formula
Pr2(YTm)3
Alex-ID
agm003327768
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
259.29
ų
Cell a
5.0696
Å
Cell b
5.0733
Å
Cell c
10.7011
Å
α angle
103.73
°
β angle
103.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(YTm)3
Pr
2.00 · 25.0%
Y
3.00 · 37.5%
Tm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
0.0310
eV/atom
Corrected total energy
-42.1234
eV
Raw total energy
-42.1234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.5441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

PrY2 YTm2 Pr

Computed at

2022-01-23 02:36:52.935790

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: agm003327768).

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 agm003327768
data_agm003327768
_cell_length_a     5.06959
_cell_length_b     5.07327
_cell_length_c     10.70110
_cell_angle_alpha  103.73297
_cell_angle_beta   103.70201
_cell_angle_gamma  90.00000
_cell_volume       259.28735
_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 0.74989 0.24989 0.49979 1.00000
  Pr2 Pr 0.25011 0.75011 0.50021 1.00000
  Y1 Y 0.62248 0.62246 0.24496 1.00000
  Y2 Y 0.37752 0.37754 0.75504 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.12268 0.12268 0.24536 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.87732 0.87732 0.75464 1.00000
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