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Cs3Tm3Th2

Alexandria ALEX

Alex-ID: agm010090545 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Cs3Tm3Th2
Alex-ID
agm010090545
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
928.08
ų
Cell a
13.5081
Å
Cell b
13.5081
Å
Cell c
5.8731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tm3Th2
Cs
6.00 · 37.5%
Tm
6.00 · 37.5%
Th
4.00 · 25.0%

Energy & Stability

Energy above hull
0.9694
eV/atom
Formation energy
0.9593
eV/atom
Corrected total energy
-46.3081
eV
Raw total energy
-46.3081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
27.1939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_5_spg193

Decomposition

Tm2Th Cs Th

Computed at

2024-06-24 11:56:55.287879

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: agm010090545).

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 agm010090545
data_agm010090545
_cell_length_a     13.50809
_cell_length_b     13.50809
_cell_length_c     5.87311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       928.08216
_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
  Cs1 Cs 0.62652 0.00000 0.75000 1.00000
  Cs2 Cs 0.37348 0.37348 0.75000 1.00000
  Cs3 Cs 0.00000 0.62652 0.75000 1.00000
  Cs4 Cs 0.37348 0.00000 0.25000 1.00000
  Cs5 Cs 0.62652 0.62652 0.25000 1.00000
  Cs6 Cs 0.00000 0.37348 0.25000 1.00000
  Tm1 Tm 0.14089 0.00000 0.75000 1.00000
  Tm2 Tm 0.85911 0.85911 0.75000 1.00000
  Tm3 Tm 0.00000 0.14089 0.75000 1.00000
  Tm4 Tm 0.85911 0.00000 0.25000 1.00000
  Tm5 Tm 0.14089 0.14089 0.25000 1.00000
  Tm6 Tm 0.00000 0.85911 0.25000 1.00000
  Th1 Th 0.33333 0.66667 0.00000 1.00000
  Th2 Th 0.66667 0.33333 0.50000 1.00000
  Th3 Th 0.66667 0.33333 0.00000 1.00000
  Th4 Th 0.33333 0.66667 0.50000 1.00000
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