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TbCr2BiH6

Alexandria ALEX

Alex-ID: agm008015237 · Space group: Cmcm (#63)

Basic Information

Formula
TbCr2BiH6
Alex-ID
agm008015237
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
199.19
ų
Cell a
7.0366
Å
Cell b
7.0366
Å
Cell c
4.3483
Å
α angle
89.97
°
β angle
89.97
°
γ angle
112.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCr2BiH6
Tb
2.00 · 10.0%
Cr
4.00 · 20.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1985
eV/atom
Formation energy
-0.1321
eV/atom
Corrected total energy
-97.0391
eV
Raw total energy
-97.0391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
3.5169
Total magnetisation
3.7245
μB

Additional Information

Prototype ID

ABC2D6_544_spg72

Decomposition

CrH TbH3 Bi BiH2

Computed at

2024-05-29 07:13:41.932474

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: agm008015237).

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 agm008015237
data_agm008015237
_cell_length_a     7.03663
_cell_length_b     7.03663
_cell_length_c     4.34830
_cell_angle_alpha  89.97278
_cell_angle_beta   89.97278
_cell_angle_gamma  112.30501
_cell_volume       199.19277
_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 0.15270 0.84730 0.75000 1.00000
  Tb2 Tb 0.84730 0.15270 0.25000 1.00000
  Cr1 Cr 0.76568 0.64182 0.24997 1.00000
  Cr2 Cr 0.35818 0.23432 0.25003 1.00000
  Cr3 Cr 0.23432 0.35818 0.75003 1.00000
  Cr4 Cr 0.64182 0.76568 0.74997 1.00000
  Bi1 Bi 0.63548 0.36452 0.75000 1.00000
  Bi2 Bi 0.36452 0.63548 0.25000 1.00000
  H1 H 0.74124 0.01661 0.75015 1.00000
  H2 H 0.98339 0.25876 0.74985 1.00000
  H3 H 0.25876 0.98339 0.24985 1.00000
  H4 H 0.01661 0.74124 0.25015 1.00000
  H5 H 0.84585 0.84571 0.99965 1.00000
  H6 H 0.15429 0.15415 0.50035 1.00000
  H7 H 0.15415 0.15429 0.00035 1.00000
  H8 H 0.84571 0.84585 0.49965 1.00000
  H9 H 0.48179 0.88654 0.74909 1.00000
  H10 H 0.11346 0.51821 0.75091 1.00000
  H11 H 0.51821 0.11346 0.25091 1.00000
  H12 H 0.88654 0.48179 0.24909 1.00000
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