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TbPm3(PrY3)2

Alexandria ALEX

Alex-ID: agm012373880 · Space group: P-31m (#162)

Basic Information

Formula
TbPm3(PrY3)2
Alex-ID
agm012373880
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
398.61
ų
Cell a
6.2795
Å
Cell b
6.2795
Å
Cell c
11.6726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm3(PrY3)2
Tb
1.00 · 8.3%
Pm
3.00 · 25.0%
Pr
2.00 · 16.7%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.0041
eV/atom
Corrected total energy
-67.2795
eV
Raw total energy
-67.2795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
15.2417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Pm(PrY3)2 Pm3PrY4 Pm2PrY6 Tb4Pm3Pr

Computed at

2024-12-30 06:20:35

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: agm012373880).

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 agm012373880
data_agm012373880
_cell_length_a     6.27952
_cell_length_b     6.27952
_cell_length_c     11.67258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       398.61152
_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
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66667 0.33333 0.50000 1.00000
  Pm2 Pm 0.33333 0.66667 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.33333 0.66667 0.00000 1.00000
  Pr2 Pr 0.66667 0.33333 0.00000 1.00000
  Y1 Y 0.33263 0.00000 0.25050 1.00000
  Y2 Y 0.33263 0.33263 0.74950 1.00000
  Y3 Y 0.66737 0.00000 0.74950 1.00000
  Y4 Y 0.00000 0.33263 0.25050 1.00000
  Y5 Y 0.66737 0.66737 0.25050 1.00000
  Y6 Y 0.00000 0.66737 0.74950 1.00000
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