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CsW

Alexandria ALEX

Alex-ID: agm004445819 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CsW
Alex-ID
agm004445819
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,264.54
ų
Cell a
7.0319
Å
Cell b
16.3354
Å
Cell c
11.0085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsW
Cs
16.00 · 50.0%
W
16.00 · 50.0%

Energy & Stability

Energy above hull
1.9658
eV/atom
Formation energy
1.9658
eV/atom
Corrected total energy
-158.0469
eV
Raw total energy
-158.0469
eV

Electronic Structure

Indirect band gap
0.0082
eV
Direct band gap
0.0328
eV
DOS at Fermi level
12.4269
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_2169_spg70

Decomposition

W Cs

Computed at

2022-05-30 02:52:16.434980

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: agm004445819).

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 agm004445819
data_agm004445819
_cell_length_a     7.03192
_cell_length_b     16.33537
_cell_length_c     11.00850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1264.53518
_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 0.00000 0.00000 0.66587 1.00000
  Cs2 Cs 0.00000 0.00000 0.33413 1.00000
  Cs3 Cs 0.25000 0.75000 0.58413 1.00000
  Cs4 Cs 0.25000 0.75000 0.91587 1.00000
  Cs5 Cs 0.00000 0.50000 0.16587 1.00000
  Cs6 Cs 0.00000 0.50000 0.83413 1.00000
  Cs7 Cs 0.25000 0.25000 0.08413 1.00000
  Cs8 Cs 0.25000 0.25000 0.41587 1.00000
  Cs9 Cs 0.50000 0.00000 0.16587 1.00000
  Cs10 Cs 0.50000 0.00000 0.83413 1.00000
  Cs11 Cs 0.75000 0.75000 0.08413 1.00000
  Cs12 Cs 0.75000 0.75000 0.41587 1.00000
  Cs13 Cs 0.50000 0.50000 0.66587 1.00000
  Cs14 Cs 0.50000 0.50000 0.33413 1.00000
  Cs15 Cs 0.75000 0.25000 0.58413 1.00000
  Cs16 Cs 0.75000 0.25000 0.91587 1.00000
  W1 W 0.00000 0.06561 0.00000 1.00000
  W2 W 0.00000 0.93439 0.00000 1.00000
  W3 W 0.25000 0.68439 0.25000 1.00000
  W4 W 0.25000 0.81561 0.25000 1.00000
  W5 W 0.00000 0.56561 0.50000 1.00000
  W6 W 0.00000 0.43439 0.50000 1.00000
  W7 W 0.25000 0.18439 0.75000 1.00000
  W8 W 0.25000 0.31561 0.75000 1.00000
  W9 W 0.50000 0.06561 0.50000 1.00000
  W10 W 0.50000 0.93439 0.50000 1.00000
  W11 W 0.75000 0.68439 0.75000 1.00000
  W12 W 0.75000 0.81561 0.75000 1.00000
  W13 W 0.50000 0.56561 0.00000 1.00000
  W14 W 0.50000 0.43439 0.00000 1.00000
  W15 W 0.75000 0.18439 0.25000 1.00000
  W16 W 0.75000 0.31561 0.25000 1.00000
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