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HEAS Data Platform · Materials Science Database

Tb5OsBr9

Alexandria ALEX

Alex-ID: agm024143292 · Space group: I4_1/a (#88)

Alexandria Database API

Basic Information

Formula
Tb5OsBr9
Alex-ID
agm024143292
Elements
3
Sites
120
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
3,963.08
ų
Cell a
24.9796
Å
Cell b
24.9796
Å
Cell c
24.9796
Å
α angle
149.67
°
β angle
149.67
°
γ angle
43.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5OsBr9
Tb
40.00 · 33.3%
Os
8.00 · 6.7%
Br
72.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5817
eV/atom
Corrected total energy
-585.3780
eV
Raw total energy
-585.3780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.7624
Total magnetisation
8.6283
μB

Additional Information

Prototype ID

AB5C9_12_spg88

Decomposition

Tb5OsBr9

Computed at

2025-03-06 01:39:55.766682

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: agm024143292).

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 agm024143292
data_agm024143292
_cell_length_a     24.97958
_cell_length_b     24.97958
_cell_length_c     24.97958
_cell_angle_alpha  149.67369
_cell_angle_beta   149.67369
_cell_angle_gamma  43.42060
_cell_volume       3963.08385
_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 0.11927 0.73147 0.28207 1.00000
  Tb2 Tb 0.44940 0.83720 0.71793 1.00000
  Tb3 Tb 0.58720 0.36927 0.88780 1.00000
  Tb4 Tb 0.48147 0.69940 0.11220 1.00000
  Tb5 Tb 0.63073 0.51853 0.21793 1.00000
  Tb6 Tb 0.30060 0.41280 0.78207 1.00000
  Tb7 Tb 0.16280 0.88073 0.61220 1.00000
  Tb8 Tb 0.26853 0.55060 0.38780 1.00000
  Tb9 Tb 0.23797 0.46264 0.13949 1.00000
  Tb10 Tb 0.32315 0.09848 0.86051 1.00000
  Tb11 Tb 0.84848 0.48797 0.27533 1.00000
  Tb12 Tb 0.21264 0.57315 0.72467 1.00000
  Tb13 Tb 0.51203 0.78736 0.36051 1.00000
  Tb14 Tb 0.42685 0.15152 0.63949 1.00000
  Tb15 Tb 0.90152 0.76203 0.22467 1.00000
  Tb16 Tb 0.53736 0.67685 0.77533 1.00000
  Tb17 Tb 0.50187 0.54371 0.48716 1.00000
  Tb18 Tb 0.05655 0.01471 0.51284 1.00000
  Tb19 Tb 0.76471 0.75187 0.45816 1.00000
  Tb20 Tb 0.29371 0.30655 0.54184 1.00000
  Tb21 Tb 0.24813 0.70629 0.01284 1.00000
  Tb22 Tb 0.69345 0.23529 0.98716 1.00000
  Tb23 Tb 0.98529 0.49813 0.04184 1.00000
  Tb24 Tb 0.45629 0.94345 0.95816 1.00000
  Tb25 Tb 0.79118 0.49335 0.60106 1.00000
  Tb26 Tb 0.89230 0.19012 0.39894 1.00000
  Tb27 Tb 0.94012 0.04118 0.79782 1.00000
  Tb28 Tb 0.24335 0.14230 0.20218 1.00000
  Tb29 Tb 0.95882 0.75665 0.89894 1.00000
  Tb30 Tb 0.85770 0.05988 0.10106 1.00000
  Tb31 Tb 0.80988 0.20882 0.70218 1.00000
  Tb32 Tb 0.50665 0.10770 0.29782 1.00000
  Tb33 Tb 0.38156 0.69249 0.40400 1.00000
  Tb34 Tb 0.28849 0.97756 0.59600 1.00000
  Tb35 Tb 0.72756 0.63156 0.18907 1.00000
  Tb36 Tb 0.44249 0.53849 0.81093 1.00000
  Tb37 Tb 0.36844 0.55751 0.09600 1.00000
  Tb38 Tb 0.46151 0.27244 0.90400 1.00000
  Tb39 Tb 0.02244 0.61844 0.31093 1.00000
  Tb40 Tb 0.30751 0.71151 0.68907 1.00000
  Os1 Os 0.31556 0.65260 0.41643 1.00000
  Os2 Os 0.23617 0.89914 0.58357 1.00000
  Os3 Os 0.64914 0.56556 0.16297 1.00000
  Os4 Os 0.40260 0.48617 0.83703 1.00000
  Os5 Os 0.43444 0.59740 0.08357 1.00000
  Os6 Os 0.51383 0.35086 0.91643 1.00000
  Os7 Os 0.10086 0.68444 0.33703 1.00000
  Os8 Os 0.34740 0.76383 0.66297 1.00000
  Br1 Br 0.59030 0.59672 0.50293 1.00000
  Br2 Br 0.09379 0.08737 0.49707 1.00000
  Br3 Br 0.83737 0.84030 0.49358 1.00000
  Br4 Br 0.34672 0.34379 0.50642 1.00000
  Br5 Br 0.15970 0.65328 0.99707 1.00000
  Br6 Br 0.65621 0.16263 0.00293 1.00000
  Br7 Br 0.91263 0.40970 0.00642 1.00000
  Br8 Br 0.40328 0.90621 0.99358 1.00000
  Br9 Br 0.71185 0.43910 0.58422 1.00000
  Br10 Br 0.85488 0.12763 0.41578 1.00000
  Br11 Br 0.87763 0.96185 0.77275 1.00000
  Br12 Br 0.18910 0.10488 0.22725 1.00000
  Br13 Br 0.03815 0.81090 0.91578 1.00000
  Br14 Br 0.89512 0.12237 0.08422 1.00000
  Br15 Br 0.87237 0.28815 0.72725 1.00000
  Br16 Br 0.56090 0.14512 0.27275 1.00000
  Br17 Br 0.20154 0.80222 0.30431 1.00000
  Br18 Br 0.49791 0.89723 0.69569 1.00000
  Br19 Br 0.64723 0.45154 0.89932 1.00000
  Br20 Br 0.55222 0.74791 0.10068 1.00000
  Br21 Br 0.54846 0.44778 0.19569 1.00000
  Br22 Br 0.25209 0.35277 0.80431 1.00000
  Br23 Br 0.10277 0.79846 0.60068 1.00000
  Br24 Br 0.19778 0.50209 0.39932 1.00000
  Br25 Br 0.02293 0.51727 0.97645 1.00000
  Br26 Br 0.54082 0.04648 0.02355 1.00000
  Br27 Br 0.79648 0.27293 0.00566 1.00000
  Br28 Br 0.26727 0.79082 0.99434 1.00000
  Br29 Br 0.72707 0.73273 0.52355 1.00000
  Br30 Br 0.20918 0.20352 0.47645 1.00000
  Br31 Br 0.95352 0.97707 0.49434 1.00000
  Br32 Br 0.48273 0.45918 0.50566 1.00000
  Br33 Br 0.41964 0.34072 0.19672 1.00000
  Br34 Br 0.14400 0.22292 0.80328 1.00000
  Br35 Br 0.97292 0.66964 0.57892 1.00000
  Br36 Br 0.09072 0.39400 0.42108 1.00000
  Br37 Br 0.33036 0.90928 0.30328 1.00000
  Br38 Br 0.60600 0.02708 0.69672 1.00000
  Br39 Br 0.77708 0.58036 0.92108 1.00000
  Br40 Br 0.65928 0.85600 0.07892 1.00000
  Br41 Br 0.29067 0.50784 0.11208 1.00000
  Br42 Br 0.39576 0.17859 0.88792 1.00000
  Br43 Br 0.92859 0.54067 0.28283 1.00000
  Br44 Br 0.25784 0.64576 0.71717 1.00000
  Br45 Br 0.45933 0.74216 0.38792 1.00000
  Br46 Br 0.35424 0.07141 0.61208 1.00000
  Br47 Br 0.82141 0.70933 0.21717 1.00000
  Br48 Br 0.49216 0.60424 0.78283 1.00000
  Br49 Br 0.91753 0.84160 0.19763 1.00000
  Br50 Br 0.64397 0.71990 0.80237 1.00000
  Br51 Br 0.46990 0.16753 0.57592 1.00000
  Br52 Br 0.59160 0.89397 0.42408 1.00000
  Br53 Br 0.83247 0.40840 0.30237 1.00000
  Br54 Br 0.10603 0.53010 0.69763 1.00000
  Br55 Br 0.28010 0.08247 0.92408 1.00000
  Br56 Br 0.15840 0.35603 0.07592 1.00000
  Br57 Br 0.98152 0.39135 0.68345 1.00000
  Br58 Br 0.70790 0.29807 0.31655 1.00000
  Br59 Br 0.04807 0.23152 0.09017 1.00000
  Br60 Br 0.14135 0.95790 0.90983 1.00000
  Br61 Br 0.76848 0.85865 0.81655 1.00000
  Br62 Br 0.04210 0.95193 0.18345 1.00000
  Br63 Br 0.70193 0.01848 0.40983 1.00000
  Br64 Br 0.60865 0.29210 0.59017 1.00000
  Br65 Br 0.90562 0.68290 0.89538 1.00000
  Br66 Br 0.78752 0.01025 0.10462 1.00000
  Br67 Br 0.76025 0.15562 0.72272 1.00000
  Br68 Br 0.43290 0.03752 0.27728 1.00000
  Br69 Br 0.84438 0.56710 0.60462 1.00000
  Br70 Br 0.96248 0.23975 0.39538 1.00000
  Br71 Br 0.98975 0.09438 0.77728 1.00000
  Br72 Br 0.31710 0.21248 0.22272 1.00000
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