Navigation

HEAS Data Platform · Materials Science Database

Tb4PmY7

Alexandria ALEX

Alex-ID: agm065106957 · Space group: P-1 (#2)

Basic Information

Formula
Tb4PmY7
Alex-ID
agm065106957
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
388.79
ų
Cell a
6.2387
Å
Cell b
7.2162
Å
Cell c
8.8838
Å
α angle
90.00
°
β angle
103.57
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PmY7
Tb
4.00 · 33.3%
Pm
1.00 · 8.3%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
0.0014
eV/atom
Corrected total energy
-68.5040
eV
Raw total energy
-68.5040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
17.7095
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C7_181_spg2

Decomposition

Tb2PmY6 Tb5Y Tb2Y7

Computed at

2025-01-07 05:38:34

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: agm065106957).

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 agm065106957
data_agm065106957
_cell_length_a     6.23871
_cell_length_b     7.21623
_cell_length_c     8.88376
_cell_angle_alpha  90.00424
_cell_angle_beta   103.56557
_cell_angle_gamma  89.98676
_cell_volume       388.78909
_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 0.72311 0.74893 0.66539 1.00000
  Tb2 Tb 0.27689 0.25107 0.33461 1.00000
  Tb3 Tb 0.77847 0.50008 0.33524 1.00000
  Tb4 Tb 0.22153 0.49992 0.66476 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50075 0.75003 0.99911 1.00000
  Y2 Y 0.49925 0.24997 0.00089 1.00000
  Y3 Y 0.27934 0.74935 0.33484 1.00000
  Y4 Y 0.72066 0.25065 0.66516 1.00000
  Y5 Y 0.77824 0.99999 0.33424 1.00000
  Y6 Y 0.00000 0.50000 0.00000 1.00000
  Y7 Y 0.22176 0.00001 0.66576 1.00000
Get direct link