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Tb3DyCr4O16

Alexandria ALEX

Alex-ID: agm020852166 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
Tb3DyCr4O16
Alex-ID
agm020852166
Elements
4
Sites
24
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
329.09
ų
Cell a
6.0083
Å
Cell b
6.0083
Å
Cell c
10.1964
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3DyCr4O16
Tb
3.00 · 12.5%
Dy
1.00 · 4.2%
Cr
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-2.7848
eV/atom
Corrected total energy
-203.1615
eV
Raw total energy
-183.8729
eV

Electronic Structure

Indirect band gap
0.7805
eV
Direct band gap
0.9626
eV
DOS at Fermi level
-0.2141
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C4D16_4_spg21

Decomposition

DyCrO4 TbCrO4

Computed at

2024-12-28 13:49:35

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: agm020852166).

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 agm020852166
data_agm020852166
_cell_length_a     6.00834
_cell_length_b     6.00834
_cell_length_c     10.19641
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.61371
_cell_volume       329.09146
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.74959 1.00000
  Tb3 Tb 0.00000 0.50000 0.25041 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.74913 1.00000
  Cr4 Cr 0.50000 0.00000 0.25087 1.00000
  O1 O 0.26964 0.08263 0.58876 1.00000
  O2 O 0.76936 0.58181 0.08884 1.00000
  O3 O 0.08263 0.26964 0.41124 1.00000
  O4 O 0.58181 0.76936 0.91116 1.00000
  O5 O 0.41346 0.73559 0.34487 1.00000
  O6 O 0.91303 0.23603 0.84342 1.00000
  O7 O 0.73559 0.41346 0.65513 1.00000
  O8 O 0.23603 0.91303 0.15658 1.00000
  O9 O 0.91737 0.73036 0.41124 1.00000
  O10 O 0.41819 0.23064 0.91116 1.00000
  O11 O 0.73036 0.91737 0.58876 1.00000
  O12 O 0.23064 0.41819 0.08884 1.00000
  O13 O 0.26441 0.58654 0.65513 1.00000
  O14 O 0.76397 0.08697 0.15658 1.00000
  O15 O 0.58654 0.26441 0.34487 1.00000
  O16 O 0.08697 0.76397 0.84342 1.00000
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