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TbPm2DyTm5

Alexandria ALEX

Alex-ID: agm005167274 · Space group: I4/mcm (#140)

Basic Information

Formula
TbPm2DyTm5
Alex-ID
agm005167274
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
567.85
ų
Cell a
8.5885
Å
Cell b
8.5885
Å
Cell c
9.8053
Å
α angle
115.97
°
β angle
115.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2DyTm5
Tb
2.00 · 11.1%
Pm
4.00 · 22.2%
Dy
2.00 · 11.1%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2825
eV/atom
Formation energy
0.2733
eV/atom
Corrected total energy
-77.2699
eV
Raw total energy
-77.2699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

TbTm5 PmTm2 Tb2Pm3Dy DyTm5

Computed at

2023-01-17 18:52:16.836250

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: agm005167274).

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 agm005167274
data_agm005167274
_cell_length_a     8.58853
_cell_length_b     8.58853
_cell_length_c     9.80535
_cell_angle_alpha  115.97323
_cell_angle_beta   115.97323
_cell_angle_gamma  90.00000
_cell_volume       567.84613
_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 0.25000 0.25000 0.50000 1.00000
  Tb2 Tb 0.75000 0.75000 0.50000 1.00000
  Pm1 Pm 0.11686 0.38314 0.00000 1.00000
  Pm2 Pm 0.61686 0.11686 0.00000 1.00000
  Pm3 Pm 0.38314 0.88314 1.00000 1.00000
  Pm4 Pm 0.88314 0.61686 0.00000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.92768 0.42768 0.27802 1.00000
  Tm2 Tm 0.64967 0.14967 0.72198 1.00000
  Tm3 Tm 0.07232 0.57232 0.72198 1.00000
  Tm4 Tm 0.14967 0.07232 0.72198 1.00000
  Tm5 Tm 0.57232 0.64967 0.72198 1.00000
  Tm6 Tm 0.85033 0.92768 0.27802 1.00000
  Tm7 Tm 0.42768 0.35033 0.27802 1.00000
  Tm8 Tm 0.35033 0.85033 0.27802 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
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