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HEAS Data Platform · Materials Science Database

Th8As11Rh18

Alexandria ALEX

Alex-ID: agm008291413 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Th8As11Rh18
Alex-ID
agm008291413
Elements
3
Sites
74
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
1,379.42
ų
Cell a
19.9213
Å
Cell b
19.9213
Å
Cell c
4.0138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8As11Rh18
Th
16.00 · 21.6%
As
22.00 · 29.7%
Rh
36.00 · 48.6%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.9460
eV/atom
Corrected total energy
-555.7043
eV
Raw total energy
-555.7043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
39.3999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A8B11C18_0_spg187

Decomposition

ThAsRh Th2AsRh6 Th7As12Rh17

Computed at

2025-03-24 16:36:52

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: agm008291413).

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 agm008291413
data_agm008291413
_cell_length_a     19.92126
_cell_length_b     19.92126
_cell_length_c     4.01377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00457
_cell_volume       1379.41983
_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
  Th1 Th 0.94829 0.47404 0.50000 1.00000
  Th2 Th 0.52596 0.05171 0.50000 1.00000
  Th3 Th 0.52600 0.47400 0.50000 1.00000
  Th4 Th 0.52339 0.26155 0.50000 1.00000
  Th5 Th 0.73845 0.47661 0.50000 1.00000
  Th6 Th 0.73842 0.26158 0.50000 1.00000
  Th7 Th 0.54662 0.77318 0.00000 1.00000
  Th8 Th 0.22682 0.45338 0.00000 1.00000
  Th9 Th 0.22691 0.77309 0.00000 1.00000
  Th10 Th 0.78558 0.78525 0.00000 1.00000
  Th11 Th 0.99992 0.21448 0.00000 1.00000
  Th12 Th 0.78552 0.00008 0.00000 1.00000
  Th13 Th 0.21469 0.00005 0.00000 1.00000
  Th14 Th 0.99995 0.78531 0.00000 1.00000
  Th15 Th 0.21475 0.21442 0.00000 1.00000
  Th16 Th 0.00001 0.99999 0.00000 1.00000
  As1 As 0.66676 0.33324 0.00000 1.00000
  As2 As 0.28578 0.14275 0.50000 1.00000
  As3 As 0.85725 0.71422 0.50000 1.00000
  As4 As 0.85722 0.14278 0.50000 1.00000
  As5 As 0.66943 0.54695 0.00000 1.00000
  As6 As 0.87778 0.33061 0.00000 1.00000
  As7 As 0.66939 0.12222 0.00000 1.00000
  As8 As 0.45301 0.12217 0.00000 1.00000
  As9 As 0.87783 0.54699 0.00000 1.00000
  As10 As 0.45305 0.33057 0.00000 1.00000
  As11 As 0.08150 0.54066 0.00000 1.00000
  As12 As 0.45934 0.91850 0.00000 1.00000
  As13 As 0.45940 0.54060 0.00000 1.00000
  As14 As 0.28403 0.92881 0.50000 1.00000
  As15 As 0.64503 0.71590 0.50000 1.00000
  As16 As 0.28410 0.35497 0.50000 1.00000
  As17 As 0.07112 0.35503 0.50000 1.00000
  As18 As 0.64497 0.92888 0.50000 1.00000
  As19 As 0.07119 0.71597 0.50000 1.00000
  As20 As 0.85820 0.92901 0.50000 1.00000
  As21 As 0.07099 0.14180 0.50000 1.00000
  As22 As 0.07091 0.92909 0.50000 1.00000
  Rh1 Rh 0.42538 0.71253 0.50000 1.00000
  Rh2 Rh 0.28747 0.57462 0.50000 1.00000
  Rh3 Rh 0.28751 0.71249 0.50000 1.00000
  Rh4 Rh 0.71152 0.63229 0.50000 1.00000
  Rh5 Rh 0.92103 0.28852 0.50000 1.00000
  Rh6 Rh 0.71148 0.07897 0.50000 1.00000
  Rh7 Rh 0.36768 0.07892 0.50000 1.00000
  Rh8 Rh 0.92108 0.63232 0.50000 1.00000
  Rh9 Rh 0.36771 0.28848 0.50000 1.00000
  Rh10 Rh 0.37018 0.97768 0.00000 1.00000
  Rh11 Rh 0.60775 0.62974 0.00000 1.00000
  Rh12 Rh 0.37026 0.39225 0.00000 1.00000
  Rh13 Rh 0.02224 0.39231 0.00000 1.00000
  Rh14 Rh 0.60769 0.97776 0.00000 1.00000
  Rh15 Rh 0.02232 0.62982 0.00000 1.00000
  Rh16 Rh 0.36878 0.18425 0.00000 1.00000
  Rh17 Rh 0.81575 0.63122 0.00000 1.00000
  Rh18 Rh 0.81571 0.18429 0.00000 1.00000
  Rh19 Rh 0.81141 0.40561 0.00000 1.00000
  Rh20 Rh 0.59439 0.18859 0.00000 1.00000
  Rh21 Rh 0.59444 0.40556 0.00000 1.00000
  Rh22 Rh 0.14668 0.07329 0.50000 1.00000
  Rh23 Rh 0.92671 0.85332 0.50000 1.00000
  Rh24 Rh 0.92677 0.07323 0.50000 1.00000
  Rh25 Rh 0.36499 0.87069 0.50000 1.00000
  Rh26 Rh 0.50598 0.63494 0.50000 1.00000
  Rh27 Rh 0.36506 0.49402 0.50000 1.00000
  Rh28 Rh 0.12927 0.49408 0.50000 1.00000
  Rh29 Rh 0.50592 0.87073 0.50000 1.00000
  Rh30 Rh 0.12931 0.63501 0.50000 1.00000
  Rh31 Rh 0.21734 0.60850 0.00000 1.00000
  Rh32 Rh 0.39150 0.78266 0.00000 1.00000
  Rh33 Rh 0.39149 0.60851 0.00000 1.00000
  Rh34 Rh 0.71322 0.85653 0.50000 1.00000
  Rh35 Rh 0.14347 0.28678 0.50000 1.00000
  Rh36 Rh 0.14340 0.85660 0.50000 1.00000
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