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Tb6PmHo3Er2

Alexandria ALEX

Alex-ID: agm004660897 · Space group: C2/m (#12)

Basic Information

Formula
Tb6PmHo3Er2
Alex-ID
agm004660897
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.93
ų
Cell a
6.1441
Å
Cell b
6.1441
Å
Cell c
11.7636
Å
α angle
94.97
°
β angle
94.97
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PmHo3Er2
Tb
6.00 · 50.0%
Pm
1.00 · 8.3%
Ho
3.00 · 25.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-55.1998
eV
Raw total energy
-55.1998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
15.3049
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Tb2Pm(HoEr2)2 Tb5Er4 Tb2Ho Tb5Pm3

Computed at

2022-06-28 16:45:15.508965

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: agm004660897).

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 agm004660897
data_agm004660897
_cell_length_a     6.14408
_cell_length_b     6.14408
_cell_length_c     11.76360
_cell_angle_alpha  94.97301
_cell_angle_beta   94.97301
_cell_angle_gamma  119.95666
_cell_volume       378.92711
_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 0.91588 0.58191 0.74895 1.00000
  Tb2 Tb 0.75010 0.75010 0.25087 1.00000
  Tb3 Tb 0.08412 0.41809 0.25105 1.00000
  Tb4 Tb 0.58191 0.91588 0.74895 1.00000
  Tb5 Tb 0.24990 0.24990 0.74913 1.00000
  Tb6 Tb 0.41809 0.08412 0.25105 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.16696 0.83304 0.50000 1.00000
  Ho2 Ho 0.83304 0.16696 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33336 0.66664 0.00000 1.00000
  Er2 Er 0.66664 0.33336 0.00000 1.00000
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