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Tb4PrTm7

Alexandria ALEX

Alex-ID: agm003670193 · Space group: C2/m (#12)

Basic Information

Formula
Tb4PrTm7
Alex-ID
agm003670193
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.86
ų
Cell a
5.8202
Å
Cell b
11.4633
Å
Cell c
6.6921
Å
α angle
83.05
°
β angle
64.22
°
γ angle
75.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PrTm7
Tb
4.00 · 33.3%
Pr
1.00 · 8.3%
Tm
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2841
eV/atom
Formation energy
0.2783
eV/atom
Corrected total energy
-51.2745
eV
Raw total energy
-51.2745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
20.4185
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Tb5Pr3 Tb5Pr TbTm5

Computed at

2022-04-20 13:35:39.677769

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: agm003670193).

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 agm003670193
data_agm003670193
_cell_length_a     5.82021
_cell_length_b     11.46333
_cell_length_c     6.69210
_cell_angle_alpha  83.05212
_cell_angle_beta   64.22384
_cell_angle_gamma  75.29384
_cell_volume       388.86418
_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 0.63243 0.22496 0.51018 1.00000
  Tb2 Tb 0.36757 0.77504 0.48982 1.00000
  Tb3 Tb 0.75591 0.67972 0.80847 1.00000
  Tb4 Tb 0.24409 0.32028 0.19153 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.78889 0.92279 0.49942 1.00000
  Tm2 Tm 0.21111 0.07721 0.50058 1.00000
  Tm3 Tm 0.06105 0.67226 0.20563 1.00000
  Tm4 Tm 0.93895 0.32774 0.79437 1.00000
  Tm5 Tm 0.36538 0.50203 0.76720 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.63462 0.49797 0.23280 1.00000
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