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Pr7Y2Tm3

Alexandria ALEX

Alex-ID: agm005602768 · Space group: P2/m (#10)

Basic Information

Formula
Pr7Y2Tm3
Alex-ID
agm005602768
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
409.02
ų
Cell a
3.5793
Å
Cell b
6.5115
Å
Cell c
18.1769
Å
α angle
74.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Y2Tm3
Pr
7.00 · 58.3%
Y
2.00 · 16.7%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
0.0720
eV/atom
Corrected total energy
-58.9645
eV
Raw total energy
-58.9645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
17.3073
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

PrY2 YTm2 Pr

Computed at

2023-06-13 17:47:07.478574

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: agm005602768).

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 agm005602768
data_agm005602768
_cell_length_a     3.57933
_cell_length_b     6.51154
_cell_length_c     18.17693
_cell_angle_alpha  74.89972
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99995
_cell_volume       409.02102
_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 0.23474 0.50638 1.00000
  Pr2 Pr 0.50000 0.76526 0.49362 1.00000
  Pr3 Pr 0.00000 0.55599 0.16603 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Pr5 Pr 1.00000 0.44401 0.83397 1.00000
  Pr6 Pr 0.50000 0.94579 0.82680 1.00000
  Pr7 Pr 0.50000 0.05421 0.17320 1.00000
  Y1 Y 0.50000 0.61057 0.33005 1.00000
  Y2 Y 0.50000 0.38943 0.66995 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.11575 0.34091 1.00000
  Tm3 Tm 1.00000 0.88425 0.65909 1.00000
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