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Tb4Y3Ho4

Alexandria ALEX

Alex-ID: agm005693152 · Space group: Immm (#71)

Basic Information

Formula
Tb4Y3Ho4
Alex-ID
agm005693152
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
359.95
ų
Cell a
3.5473
Å
Cell b
11.1890
Å
Cell c
10.8023
Å
α angle
121.19
°
β angle
99.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y3Ho4
Tb
4.00 · 36.4%
Y
3.00 · 27.3%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
0.1757
eV/atom
Corrected total energy
-54.2995
eV
Raw total energy
-54.2995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.5536
Total magnetisation
0.0881
μB

Additional Information

Prototype ID

A3B4C4_216_spg71

Decomposition

Tb5YHo12 Tb2Ho Y5Ho

Computed at

2023-06-30 00:52:25.829726

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: agm005693152).

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 agm005693152
data_agm005693152
_cell_length_a     3.54727
_cell_length_b     11.18898
_cell_length_c     10.80229
_cell_angle_alpha  121.19153
_cell_angle_beta   99.44988
_cell_angle_gamma  90.00002
_cell_volume       359.94845
_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 0.77968 0.27968 0.55936 1.00000
  Tb2 Tb 0.22032 0.72032 0.44064 1.00000
  Tb3 Tb 0.50000 0.79256 1.00000 1.00000
  Tb4 Tb 0.50000 0.20744 0.00000 1.00000
  Y1 Y 0.89148 0.89148 0.78296 1.00000
  Y2 Y 0.10852 0.10852 0.21704 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.67041 0.42990 0.34081 1.00000
  Ho2 Ho 0.32959 0.08908 0.65919 1.00000
  Ho3 Ho 0.32959 0.57010 0.65919 1.00000
  Ho4 Ho 0.67041 0.91092 0.34081 1.00000
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