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Tb4Y4Tm3

Alexandria ALEX

Alex-ID: agm009760072 · Space group: Immm (#71)

Basic Information

Formula
Tb4Y4Tm3
Alex-ID
agm009760072
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
346.69
ų
Cell a
20.4835
Å
Cell b
20.4835
Å
Cell c
3.5612
Å
α angle
105.12
°
β angle
105.12
°
γ angle
13.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y4Tm3
Tb
4.00 · 36.4%
Y
4.00 · 36.4%
Tm
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-57.5559
eV
Raw total energy
-57.5559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Tb5Y Y5Tm YTm2

Computed at

2024-05-28 03:22:44.682953

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: agm009760072).

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 agm009760072
data_agm009760072
_cell_length_a     20.48346
_cell_length_b     20.48346
_cell_length_c     3.56115
_cell_angle_alpha  105.12476
_cell_angle_beta   105.12476
_cell_angle_gamma  13.91536
_cell_volume       346.69227
_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 0.09115 0.09115 0.77362 1.00000
  Tb2 Tb 0.27274 0.27274 0.31781 1.00000
  Tb3 Tb 0.72726 0.72726 0.68219 1.00000
  Tb4 Tb 0.90885 0.90885 0.22638 1.00000
  Y1 Y 0.54524 0.54524 0.13554 1.00000
  Y2 Y 0.45476 0.45476 0.86446 1.00000
  Y3 Y 0.81868 0.81868 0.95509 1.00000
  Y4 Y 0.18132 0.18132 0.04491 1.00000
  Tm1 Tm 0.63603 0.63603 0.40881 1.00000
  Tm2 Tm 0.36397 0.36397 0.59119 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
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