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Tb3Pm3Y8

Alexandria ALEX

Alex-ID: agm005690848 · Space group: Immm (#71)

Basic Information

Formula
Tb3Pm3Y8
Alex-ID
agm005690848
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
465.76
ų
Cell a
5.6914
Å
Cell b
9.7221
Å
Cell c
9.7221
Å
α angle
102.01
°
β angle
72.98
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pm3Y8
Tb
3.00 · 21.4%
Pm
3.00 · 21.4%
Y
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
0.1139
eV/atom
Corrected total energy
-78.2592
eV
Raw total energy
-78.2592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
23.2585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Tb(PmY3)2 Tb5Y Tb5Pm3

Computed at

2023-06-29 11:46:18.373099

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: agm005690848).

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 agm005690848
data_agm005690848
_cell_length_a     5.69140
_cell_length_b     9.72213
_cell_length_c     9.72213
_cell_angle_alpha  102.00704
_cell_angle_beta   72.97605
_cell_angle_gamma  72.97606
_cell_volume       465.76349
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.79786 0.20247 0.20247 1.00000
  Tb3 Tb 0.20214 0.79753 0.79753 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.81800 0.18200 1.00000
  Pm3 Pm 1.00000 0.18200 0.81800 1.00000
  Y1 Y 0.65956 0.11965 0.56129 1.00000
  Y2 Y 0.34044 0.88035 0.43871 1.00000
  Y3 Y 0.65956 0.56129 0.11965 1.00000
  Y4 Y 0.34044 0.43871 0.88035 1.00000
  Y5 Y 0.84138 0.76142 0.55565 1.00000
  Y6 Y 0.15862 0.23858 0.44435 1.00000
  Y7 Y 0.84138 0.55565 0.76142 1.00000
  Y8 Y 0.15862 0.44435 0.23858 1.00000
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