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Tb2Pm8Dy

Alexandria ALEX

Alex-ID: agm005877607 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm8Dy
Alex-ID
agm005877607
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.10
ų
Cell a
9.3317
Å
Cell b
10.1440
Å
Cell c
10.1440
Å
α angle
43.09
°
β angle
40.18
°
γ angle
40.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm8Dy
Tb
2.00 · 18.2%
Pm
8.00 · 72.7%
Dy
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
0.1207
eV/atom
Corrected total energy
-50.5451
eV
Raw total energy
-50.5451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_185_spg12

Decomposition

Tb2Pm3Dy Pm

Computed at

2023-09-29 13:27:20

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: agm005877607).

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 agm005877607
data_agm005877607
_cell_length_a     9.33173
_cell_length_b     10.14398
_cell_length_c     10.14397
_cell_angle_alpha  43.09408
_cell_angle_beta   40.17641
_cell_angle_gamma  40.17638
_cell_volume       374.10449
_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 0.65666 0.85835 0.85835 1.00000
  Tb2 Tb 0.34334 0.14165 0.14165 1.00000
  Pm1 Pm 0.13579 0.35009 0.78672 1.00000
  Pm2 Pm 0.86421 0.21328 0.64991 1.00000
  Pm3 Pm 0.27367 0.67493 0.67493 1.00000
  Pm4 Pm 0.72633 0.32507 0.32507 1.00000
  Pm5 Pm 0.13579 0.78672 0.35009 1.00000
  Pm6 Pm 0.86421 0.64991 0.21328 1.00000
  Pm7 Pm 0.61410 0.69202 0.69202 1.00000
  Pm8 Pm 0.38590 0.30798 0.30798 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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