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HEAS Data Platform · Materials Science Database

Tb20In40Rh19

Alexandria ALEX

Alex-ID: agm005277499 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Tb20In40Rh19
Alex-ID
agm005277499
Elements
3
Sites
79
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
1,736.62
ų
Cell a
13.6046
Å
Cell b
13.6046
Å
Cell c
9.3828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb20In40Rh19
Tb
20.00 · 25.3%
In
40.00 · 50.6%
Rh
19.00 · 24.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5932
eV/atom
Corrected total energy
-389.9749
eV
Raw total energy
-389.9749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.8140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A19B20C40_0_spg115

Decomposition

Tb20In40Rh19

Computed at

2023-04-19 20:02:30.758966

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: agm005277499).

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 agm005277499
data_agm005277499
_cell_length_a     13.60459
_cell_length_b     13.60459
_cell_length_c     9.38282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1736.61981
_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 0.70593 0.79889 0.26614 1.00000
  Tb2 Tb 0.29407 0.79889 0.26614 1.00000
  Tb3 Tb 0.70593 0.20111 0.26614 1.00000
  Tb4 Tb 0.29407 0.20111 0.26614 1.00000
  Tb5 Tb 0.79889 0.70593 0.73386 1.00000
  Tb6 Tb 0.20111 0.70593 0.73386 1.00000
  Tb7 Tb 0.79889 0.29407 0.73386 1.00000
  Tb8 Tb 0.20111 0.29407 0.73386 1.00000
  Tb9 Tb 0.50000 0.00000 0.36261 1.00000
  Tb10 Tb 0.00000 0.50000 0.63739 1.00000
  Tb11 Tb 0.77609 0.00000 0.76776 1.00000
  Tb12 Tb 0.22391 0.00000 0.76776 1.00000
  Tb13 Tb 0.50000 0.72190 0.76285 1.00000
  Tb14 Tb 0.50000 0.27810 0.76285 1.00000
  Tb15 Tb 0.72190 0.50000 0.23715 1.00000
  Tb16 Tb 0.27810 0.50000 0.23715 1.00000
  Tb17 Tb 0.00000 0.77609 0.23224 1.00000
  Tb18 Tb 0.00000 0.22391 0.23224 1.00000
  Tb19 Tb 0.50000 0.00000 0.84472 1.00000
  Tb20 Tb 0.00000 0.50000 0.15528 1.00000
  In1 In 0.11355 0.00000 0.23857 1.00000
  In2 In 0.88645 0.00000 0.23857 1.00000
  In3 In 0.50000 0.38554 0.24222 1.00000
  In4 In 0.50000 0.61446 0.24222 1.00000
  In5 In 0.38554 0.50000 0.75778 1.00000
  In6 In 0.61446 0.50000 0.75778 1.00000
  In7 In 0.00000 0.11355 0.76143 1.00000
  In8 In 0.00000 0.88645 0.76143 1.00000
  In9 In 0.64117 0.64117 0.50000 1.00000
  In10 In 0.35883 0.64117 0.50000 1.00000
  In11 In 0.64117 0.35883 0.50000 1.00000
  In12 In 0.35883 0.35883 0.50000 1.00000
  In13 In 0.87120 0.87120 0.50000 1.00000
  In14 In 0.12880 0.87120 0.50000 1.00000
  In15 In 0.87120 0.12880 0.50000 1.00000
  In16 In 0.12880 0.12880 0.50000 1.00000
  In17 In 0.63103 0.86975 0.59346 1.00000
  In18 In 0.36897 0.86975 0.59346 1.00000
  In19 In 0.63103 0.13025 0.59346 1.00000
  In20 In 0.36897 0.13025 0.59346 1.00000
  In21 In 0.86975 0.63103 0.40654 1.00000
  In22 In 0.13025 0.63103 0.40654 1.00000
  In23 In 0.86975 0.36897 0.40654 1.00000
  In24 In 0.13025 0.36897 0.40654 1.00000
  In25 In 0.15017 0.15017 0.00000 1.00000
  In26 In 0.84983 0.15017 0.00000 1.00000
  In27 In 0.15017 0.84983 0.00000 1.00000
  In28 In 0.84983 0.84983 0.00000 1.00000
  In29 In 0.35083 0.35083 0.00000 1.00000
  In30 In 0.64917 0.35083 0.00000 1.00000
  In31 In 0.35083 0.64917 0.00000 1.00000
  In32 In 0.64917 0.64917 0.00000 1.00000
  In33 In 0.33099 0.00000 0.09749 1.00000
  In34 In 0.66901 0.00000 0.09749 1.00000
  In35 In 0.50000 0.17004 0.09838 1.00000
  In36 In 0.50000 0.82996 0.09838 1.00000
  In37 In 0.17004 0.50000 0.90162 1.00000
  In38 In 0.82996 0.50000 0.90162 1.00000
  In39 In 0.00000 0.33099 0.90251 1.00000
  In40 In 0.00000 0.66901 0.90251 1.00000
  Rh1 Rh 0.27689 0.00000 0.40631 1.00000
  Rh2 Rh 0.72311 0.00000 0.40631 1.00000
  Rh3 Rh 0.50000 0.21980 0.40391 1.00000
  Rh4 Rh 0.50000 0.78020 0.40391 1.00000
  Rh5 Rh 0.21980 0.50000 0.59609 1.00000
  Rh6 Rh 0.78020 0.50000 0.59609 1.00000
  Rh7 Rh 0.00000 0.27689 0.59369 1.00000
  Rh8 Rh 0.00000 0.72311 0.59369 1.00000
  Rh9 Rh 0.84197 0.65664 0.10160 1.00000
  Rh10 Rh 0.15803 0.65664 0.10160 1.00000
  Rh11 Rh 0.84197 0.34336 0.10160 1.00000
  Rh12 Rh 0.15803 0.34336 0.10160 1.00000
  Rh13 Rh 0.65664 0.84197 0.89840 1.00000
  Rh14 Rh 0.34336 0.84197 0.89840 1.00000
  Rh15 Rh 0.65664 0.15803 0.89840 1.00000
  Rh16 Rh 0.34336 0.15803 0.89840 1.00000
  Rh17 Rh 0.00000 0.00000 0.00000 1.00000
  Rh18 Rh 0.50000 0.50000 0.00000 1.00000
  Rh19 Rh 0.50000 0.50000 0.50000 1.00000
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