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Tb4Pm10Y

Alexandria ALEX

Alex-ID: agm005998646 · Space group: I4/m (#87)

Basic Information

Formula
Tb4Pm10Y
Alex-ID
agm005998646
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
544.57
ų
Cell a
10.9596
Å
Cell b
8.9285
Å
Cell c
8.9285
Å
α angle
67.87
°
β angle
52.14
°
γ angle
52.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm10Y
Tb
4.00 · 26.7%
Pm
10.00 · 66.7%
Y
1.00 · 6.7%

Energy & Stability

Energy above hull
0.4314
eV/atom
Formation energy
0.4274
eV/atom
Corrected total energy
-66.0871
eV
Raw total energy
-66.0871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.8174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

Pm5Y Tb5Pm3 Pm

Computed at

2023-08-08 22:47:08.143020

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: agm005998646).

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 agm005998646
data_agm005998646
_cell_length_a     10.95960
_cell_length_b     8.92846
_cell_length_c     8.92846
_cell_angle_alpha  67.87161
_cell_angle_beta   52.13919
_cell_angle_gamma  52.13919
_cell_volume       544.57276
_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 0.55812 0.65712 0.22663 1.00000
  Tb2 Tb 0.78476 0.77337 0.65712 1.00000
  Tb3 Tb 0.21524 0.22663 0.34288 1.00000
  Tb4 Tb 0.44188 0.34288 0.77337 1.00000
  Pm1 Pm 0.25000 0.50000 0.50000 1.00000
  Pm2 Pm 0.71318 0.34592 0.89400 1.00000
  Pm3 Pm 0.94090 0.10600 0.34592 1.00000
  Pm4 Pm 0.39282 0.89400 0.65408 1.00000
  Pm5 Pm 0.95310 0.65408 0.10600 1.00000
  Pm6 Pm 0.28682 0.65408 0.10600 1.00000
  Pm7 Pm 0.75000 0.50000 0.50000 1.00000
  Pm8 Pm 0.04690 0.34592 0.89400 1.00000
  Pm9 Pm 0.60718 0.10600 0.34592 1.00000
  Pm10 Pm 0.05910 0.89400 0.65408 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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