Navigation

HEAS Data Platform · Materials Science Database

ThBeRhC

Alexandria ALEX

Alex-ID: agm005209717 · Space group: P4/nmm (#129)

Basic Information

Formula
ThBeRhC
Alex-ID
agm005209717
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
121.23
ų
Cell a
3.8385
Å
Cell b
3.8385
Å
Cell c
8.2279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThBeRhC
Th
2.00 · 25.0%
Be
2.00 · 25.0%
Rh
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.4622
eV/atom
Corrected total energy
-59.1451
eV
Raw total energy
-59.1451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

Be2C ThRh C

Computed at

2022-07-10 09:22:39.339588

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: agm005209717).

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 agm005209717
data_agm005209717
_cell_length_a     3.83854
_cell_length_b     3.83854
_cell_length_c     8.22795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.23403
_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 0.00000 0.50000 0.83358 1.00000
  Th2 Th 0.50000 0.00000 0.16642 1.00000
  Be1 Be 0.00000 0.50000 0.34064 1.00000
  Be2 Be 0.50000 0.00000 0.65936 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.00000 0.86927 1.00000
  C2 C 0.00000 0.50000 0.13073 1.00000
Get direct link