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ThBe2Os2C

Alexandria ALEX

Alex-ID: agm047324397 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThBe2Os2C
Alex-ID
agm047324397
Elements
4
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
85.88
ų
Cell a
4.0459
Å
Cell b
4.0459
Å
Cell c
5.2464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThBe2Os2C
Th
1.00 · 16.7%
Be
2.00 · 33.3%
Os
2.00 · 33.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.2420
eV/atom
Corrected total energy
-48.0099
eV
Raw total energy
-48.0099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_29_spg123

Decomposition

Th3OsC3 ThBeOs2C Be3Os

Computed at

2025-04-16 12:41:22

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: agm047324397).

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 agm047324397
data_agm047324397
_cell_length_a     4.04588
_cell_length_b     4.04588
_cell_length_c     5.24640
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       85.87908
_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 0.50000 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.73401 1.00000
  Be2 Be 0.00000 0.00000 0.26599 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
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