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ThCrB4

Alexandria ALEX

Alex-ID: agm005253095 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
ThCrB4
Alex-ID
agm005253095
Elements
3
Sites
24
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
255.86
ų
Cell a
3.6309
Å
Cell b
6.0369
Å
Cell c
11.6726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCrB4
Th
4.00 · 16.7%
Cr
4.00 · 16.7%
B
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.5784
eV/atom
Corrected total energy
-188.9029
eV
Raw total energy
-188.9028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.4338
Total magnetisation
1.7225
μB

Additional Information

Prototype ID

ABC4_302_spg55

Decomposition

Th(CrB3)2 Th ThB4

Computed at

2022-12-12 20:19:44.529596

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: agm005253095).

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 agm005253095
data_agm005253095
_cell_length_a     3.63094
_cell_length_b     6.03695
_cell_length_c     11.67262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.86134
_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 0.50000 0.12267 0.84882 1.00000
  Th2 Th 0.50000 0.87733 0.15118 1.00000
  Th3 Th 0.50000 0.62267 0.65118 1.00000
  Th4 Th 0.50000 0.37733 0.34882 1.00000
  Cr1 Cr 0.50000 0.12222 0.58190 1.00000
  Cr2 Cr 0.50000 0.87778 0.41810 1.00000
  Cr3 Cr 0.50000 0.62222 0.91810 1.00000
  Cr4 Cr 0.50000 0.37778 0.08190 1.00000
  B1 B 0.00000 0.27536 0.68164 1.00000
  B2 B 0.00000 0.72464 0.31836 1.00000
  B3 B 0.00000 0.77536 0.81836 1.00000
  B4 B 0.00000 0.22464 0.18164 1.00000
  B5 B 0.00000 0.38909 0.95526 1.00000
  B6 B 0.00000 0.61091 0.04474 1.00000
  B7 B 0.00000 0.88909 0.54474 1.00000
  B8 B 0.00000 0.11091 0.45526 1.00000
  B9 B 0.00000 0.14298 0.03324 1.00000
  B10 B 0.00000 0.85702 0.96676 1.00000
  B11 B 0.00000 0.64298 0.46676 1.00000
  B12 B 0.00000 0.35702 0.53324 1.00000
  B13 B 0.00000 0.02554 0.31225 1.00000
  B14 B 0.00000 0.97446 0.68775 1.00000
  B15 B 0.00000 0.52554 0.18775 1.00000
  B16 B 0.00000 0.47446 0.81225 1.00000
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