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TbPmY3Tm

Alexandria ALEX

Alex-ID: agm048286310 · Space group: P2_1/m (#11)

Basic Information

Formula
TbPmY3Tm
Alex-ID
agm048286310
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
386.28
ų
Cell a
9.5583
Å
Cell b
3.6018
Å
Cell c
11.9633
Å
α angle
90.00
°
β angle
110.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPmY3Tm
Tb
2.00 · 16.7%
Pm
2.00 · 16.7%
Y
6.00 · 50.0%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.0039
eV/atom
Corrected total energy
-66.5346
eV
Raw total energy
-66.5346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
16.6402
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD3_880_spg11

Decomposition

Tb(PmY3)2 Tb5Pm3 Tb5Y YTm2

Computed at

2024-12-12 09:53:58

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: agm048286310).

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 agm048286310
data_agm048286310
_cell_length_a     9.55826
_cell_length_b     3.60176
_cell_length_c     11.96332
_cell_angle_alpha  90.00000
_cell_angle_beta   110.29729
_cell_angle_gamma  90.00000
_cell_volume       386.28220
_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 0.37677 0.25000 0.87598 1.00000
  Tb2 Tb 0.62323 0.75000 0.12402 1.00000
  Pm1 Pm 0.87733 0.25000 0.37395 1.00000
  Pm2 Pm 0.12267 0.75000 0.62605 1.00000
  Y1 Y 0.43010 0.25000 0.59566 1.00000
  Y2 Y 0.06829 0.75000 0.90280 1.00000
  Y3 Y 0.68195 0.75000 0.84560 1.00000
  Y4 Y 0.56990 0.75000 0.40434 1.00000
  Y5 Y 0.31805 0.25000 0.15440 1.00000
  Y6 Y 0.93171 0.25000 0.09720 1.00000
  Tm1 Tm 0.18298 0.75000 0.34689 1.00000
  Tm2 Tm 0.81702 0.25000 0.65311 1.00000
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