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Tb4Ho3Sb4

Alexandria ALEX

Alex-ID: agm003379490 · Space group: Immm (#71)

Basic Information

Formula
Tb4Ho3Sb4
Alex-ID
agm003379490
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
318.08
ų
Cell a
4.0158
Å
Cell b
9.1138
Å
Cell c
10.0164
Å
α angle
117.06
°
β angle
101.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ho3Sb4
Tb
4.00 · 36.4%
Ho
3.00 · 27.3%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
-0.7526
eV/atom
Corrected total energy
-57.0332
eV
Raw total energy
-57.0332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.0246
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

A3B4C4_84_spg71

Decomposition

Tb3Ho2Sb3 Ho

Computed at

2022-02-09 06:21:22.816825

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: agm003379490).

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 agm003379490
data_agm003379490
_cell_length_a     4.01581
_cell_length_b     9.11378
_cell_length_c     10.01638
_cell_angle_alpha  117.06132
_cell_angle_beta   101.56397
_cell_angle_gamma  90.00000
_cell_volume       318.07810
_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 0.33160 0.15080 0.66320 1.00000
  Tb2 Tb 0.66840 0.48760 0.33680 1.00000
  Tb3 Tb 0.66840 0.84920 0.33680 1.00000
  Tb4 Tb 0.33160 0.51240 0.66320 1.00000
  Ho1 Ho 0.09844 0.09844 0.19688 1.00000
  Ho2 Ho 0.90156 0.90156 0.80312 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.26777 0.76777 0.53554 1.00000
  Sb2 Sb 0.73223 0.23223 0.46446 1.00000
  Sb3 Sb 0.50000 0.79223 0.00000 1.00000
  Sb4 Sb 0.50000 0.20777 1.00000 1.00000
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