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Tb4Pm3Y4

Alexandria ALEX

Alex-ID: agm005694508 · Space group: Immm (#71)

Basic Information

Formula
Tb4Pm3Y4
Alex-ID
agm005694508
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
372.36
ų
Cell a
3.5713
Å
Cell b
10.9824
Å
Cell c
10.9824
Å
α angle
61.69
°
β angle
80.64
°
γ angle
80.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm3Y4
Tb
4.00 · 36.4%
Pm
3.00 · 27.3%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1814
eV/atom
Formation energy
0.1738
eV/atom
Corrected total energy
-56.7219
eV
Raw total energy
-56.7219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

Tb(PmY3)2 Tb5Y Tb5Pm3

Computed at

2023-06-30 00:07:12.140372

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: agm005694508).

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 agm005694508
data_agm005694508
_cell_length_a     3.57128
_cell_length_b     10.98243
_cell_length_c     10.98243
_cell_angle_alpha  61.68864
_cell_angle_beta   80.64272
_cell_angle_gamma  80.64271
_cell_volume       372.35910
_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 0.77642 0.72358 0.72358 1.00000
  Tb2 Tb 0.22358 0.27642 0.27642 1.00000
  Tb3 Tb 0.50000 0.79201 0.20799 1.00000
  Tb4 Tb 0.50000 0.20799 0.79201 1.00000
  Pm1 Pm 0.89260 0.10740 0.10740 1.00000
  Pm2 Pm 0.10740 0.89260 0.89260 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.67027 0.09073 0.56874 1.00000
  Y2 Y 0.32973 0.43126 0.90927 1.00000
  Y3 Y 0.32973 0.90927 0.43126 1.00000
  Y4 Y 0.67027 0.56874 0.09073 1.00000
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