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Tb6YTm2Mg

Alexandria ALEX

Alex-ID: agm004977533 · Space group: C2/c (#15)

Basic Information

Formula
Tb6YTm2Mg
Alex-ID
agm004977533
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
625.01
ų
Cell a
9.4305
Å
Cell b
8.6542
Å
Cell c
8.6542
Å
α angle
116.82
°
β angle
93.89
°
γ angle
93.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6YTm2Mg
Tb
12.00 · 60.0%
Y
2.00 · 10.0%
Tm
4.00 · 20.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
0.1245
eV/atom
Corrected total energy
-87.0991
eV
Raw total energy
-87.0991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
24.6204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Tb5Tm4 Tb5Tm TbYMg

Computed at

2022-07-27 02:48:46.156819

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: agm004977533).

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 agm004977533
data_agm004977533
_cell_length_a     9.43053
_cell_length_b     8.65418
_cell_length_c     8.65418
_cell_angle_alpha  116.82263
_cell_angle_beta   93.88583
_cell_angle_gamma  93.88583
_cell_volume       625.00818
_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 0.05112 0.12449 0.75868 1.00000
  Tb2 Tb 0.44888 0.24132 0.87551 1.00000
  Tb3 Tb 0.94888 0.87551 0.24132 1.00000
  Tb4 Tb 0.55112 0.75868 0.12449 1.00000
  Tb5 Tb 0.31082 0.99232 0.43593 1.00000
  Tb6 Tb 0.18918 0.56407 0.00768 1.00000
  Tb7 Tb 0.68918 0.00768 0.56407 1.00000
  Tb8 Tb 0.81082 0.43593 0.99232 1.00000
  Tb9 Tb 0.11248 0.70478 0.49826 1.00000
  Tb10 Tb 0.38752 0.50174 0.29522 1.00000
  Tb11 Tb 0.88752 0.29522 0.50174 1.00000
  Tb12 Tb 0.61248 0.49826 0.70478 1.00000
  Y1 Y 0.25000 0.97920 0.02080 1.00000
  Y2 Y 0.75000 0.02080 0.97920 1.00000
  Tm1 Tm 0.45029 0.80053 0.69486 1.00000
  Tm2 Tm 0.04971 0.30514 0.19947 1.00000
  Tm3 Tm 0.54971 0.19947 0.30514 1.00000
  Tm4 Tm 0.95029 0.69486 0.80053 1.00000
  Mg1 Mg 0.25000 0.40764 0.59236 1.00000
  Mg2 Mg 0.75000 0.59236 0.40764 1.00000
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