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Ce4TcOsCl2

Alexandria ALEX

Alex-ID: agm004846940 · Space group: P2/m (#10)

Basic Information

Formula
Ce4TcOsCl2
Alex-ID
agm004846940
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
205.63
ų
Cell a
4.0073
Å
Cell b
6.9360
Å
Cell c
7.7527
Å
α angle
107.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4TcOsCl2
Ce
4.00 · 50.0%
Tc
1.00 · 12.5%
Os
1.00 · 12.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.9235
eV/atom
Corrected total energy
-55.2269
eV
Raw total energy
-55.2269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
15.4978
Total magnetisation
1.7137
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ce2Tc3Os Ce4Os3 Ce2Cl5 Ce2Tc

Computed at

2022-07-13 13:27:32.231846

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: agm004846940).

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 agm004846940
data_agm004846940
_cell_length_a     4.00730
_cell_length_b     6.93602
_cell_length_c     7.75274
_cell_angle_alpha  107.39764
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.62718
_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
  Ce1 Ce 0.50000 0.23362 0.20645 1.00000
  Ce2 Ce 0.50000 0.76638 0.79355 1.00000
  Ce3 Ce 0.00000 0.26397 0.79470 1.00000
  Ce4 Ce 0.00000 0.73603 0.20530 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.00000 0.50000 0.50000 1.00000
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