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Tb4Pm2SmTm2

Alexandria ALEX

Alex-ID: agm030320890 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Pm2SmTm2
Alex-ID
agm030320890
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.14
ų
Cell a
9.5261
Å
Cell b
9.5261
Å
Cell c
9.5677
Å
α angle
64.77
°
β angle
115.23
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm2SmTm2
Tb
4.00 · 44.4%
Pm
2.00 · 22.2%
Sm
1.00 · 11.1%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.0049
eV/atom
Corrected total energy
-41.7411
eV
Raw total energy
-41.7411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9807
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D4_27_spg8

Decomposition

Tb5Tm4 Tb5Pm3 Pm2Sm3Tm TbTm5

Computed at

2025-01-03 07:21:33

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: agm030320890).

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 agm030320890
data_agm030320890
_cell_length_a     9.52612
_cell_length_b     9.52612
_cell_length_c     9.56775
_cell_angle_alpha  64.77313
_cell_angle_beta   115.22687
_cell_angle_gamma  158.22750
_cell_volume       290.13750
_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 0.81413 0.18587 0.66471 1.00000
  Tb2 Tb 0.18587 0.81413 0.33529 1.00000
  Tb3 Tb 0.51892 0.48108 0.33670 1.00000
  Tb4 Tb 0.48108 0.51892 0.66330 1.00000
  Pm1 Pm 0.33327 0.66673 0.00159 1.00000
  Pm2 Pm 0.66673 0.33327 0.99841 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.85241 0.14759 0.33590 1.00000
  Tm2 Tm 0.14759 0.85241 0.66410 1.00000
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