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Tb6Pm2Dy3Mg

Alexandria ALEX

Alex-ID: agm004652012 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Pm2Dy3Mg
Alex-ID
agm004652012
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.96
ų
Cell a
6.1417
Å
Cell b
6.1417
Å
Cell c
11.7575
Å
α angle
95.02
°
β angle
95.02
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pm2Dy3Mg
Tb
6.00 · 50.0%
Pm
2.00 · 16.7%
Dy
3.00 · 25.0%
Mg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-52.4586
eV
Raw total energy
-52.4586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

TbDy5 TbPm2Mg3 Tb5Dy Tb2Pm3Dy

Computed at

2022-06-27 21:23:29.167965

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: agm004652012).

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 agm004652012
data_agm004652012
_cell_length_a     6.14170
_cell_length_b     6.14170
_cell_length_c     11.75749
_cell_angle_alpha  95.02297
_cell_angle_beta   95.02297
_cell_angle_gamma  120.04787
_cell_volume       377.95551
_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 0.91672 0.58513 0.74907 1.00000
  Tb2 Tb 0.75153 0.75153 0.25210 1.00000
  Tb3 Tb 0.08328 0.41487 0.25093 1.00000
  Tb4 Tb 0.58513 0.91672 0.74907 1.00000
  Tb5 Tb 0.24847 0.24847 0.74790 1.00000
  Tb6 Tb 0.41487 0.08328 0.25093 1.00000
  Pm1 Pm 0.33352 0.66648 0.00000 1.00000
  Pm2 Pm 0.66648 0.33352 0.00000 1.00000
  Dy1 Dy 0.16579 0.83421 0.50000 1.00000
  Dy2 Dy 0.83421 0.16579 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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