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Dy2ThB6(Rh2C)3

Alexandria ALEX

Alex-ID: agm010897081 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Dy2ThB6(Rh2C)3
Alex-ID
agm010897081
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.92
ų
Cell a
15.6628
Å
Cell b
15.6628
Å
Cell c
15.6628
Å
α angle
165.93
°
β angle
165.93
°
γ angle
19.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ThB6(Rh2C)3
Dy
2.00 · 11.1%
Th
1.00 · 5.6%
B
6.00 · 33.3%
Rh
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.6285
eV/atom
Corrected total energy
-139.7887
eV
Raw total energy
-139.7887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0718
eV
DOS at Fermi level
6.3105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

DyB4Rh Dy(BC)2 ThBRh3 DyBRh3 C

Computed at

2025-01-04 01:38:31

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: agm010897081).

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 agm010897081
data_agm010897081
_cell_length_a     15.66277
_cell_length_b     15.66277
_cell_length_c     15.66277
_cell_angle_alpha  165.93469
_cell_angle_beta   165.93469
_cell_angle_gamma  19.94195
_cell_volume       226.91703
_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
  Dy1 Dy 0.83190 0.83190 0.00000 1.00000
  Dy2 Dy 0.16810 0.16810 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  B1 B 0.38156 0.38156 0.00000 1.00000
  B2 B 0.71547 0.71547 0.00000 1.00000
  B3 B 0.04920 0.04920 0.00000 1.00000
  B4 B 0.95080 0.95080 0.00000 1.00000
  B5 B 0.28453 0.28453 0.00000 1.00000
  B6 B 0.61844 0.61844 0.00000 1.00000
  Rh1 Rh 0.91577 0.41577 0.50000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Rh3 Rh 0.58423 0.08423 0.50000 1.00000
  Rh4 Rh 0.41577 0.91577 0.50000 1.00000
  Rh5 Rh 0.75000 0.25000 0.50000 1.00000
  Rh6 Rh 0.08423 0.58423 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33318 0.33318 0.00000 1.00000
  C3 C 0.66682 0.66682 0.00000 1.00000
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