Navigation

HEAS Data Platform · Materials Science Database

Cs3TmU3N8

Alexandria ALEX

Alex-ID: agm063469261 · Space group: R-3m (#166)

Basic Information

Formula
Cs3TmU3N8
Alex-ID
agm063469261
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
304.23
ų
Cell a
8.1854
Å
Cell b
8.1854
Å
Cell c
8.1854
Å
α angle
50.86
°
β angle
50.86
°
γ angle
50.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3TmU3N8
Cs
3.00 · 20.0%
Tm
1.00 · 6.7%
U
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-1.2068
eV/atom
Corrected total energy
-122.6264
eV
Raw total energy
-122.6264
eV

Electronic Structure

Indirect band gap
0.8875
eV
Direct band gap
1.1361
eV
DOS at Fermi level
-0.1184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

CsN2 Tm2UN4 UN2 Cs

Computed at

2024-12-08 19:28:05

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: agm063469261).

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 agm063469261
data_agm063469261
_cell_length_a     8.18537
_cell_length_b     8.18537
_cell_length_c     8.18537
_cell_angle_alpha  50.86229
_cell_angle_beta   50.86229
_cell_angle_gamma  50.86229
_cell_volume       304.23160
_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 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  U3 U 0.50000 0.00000 0.50000 1.00000
  N1 N 0.28527 0.28527 0.28527 1.00000
  N2 N 0.71473 0.71473 0.71473 1.00000
  N3 N 0.77691 0.77691 0.31056 1.00000
  N4 N 0.22309 0.22309 0.68944 1.00000
  N5 N 0.31056 0.77691 0.77691 1.00000
  N6 N 0.68944 0.22309 0.22309 1.00000
  N7 N 0.77691 0.31056 0.77691 1.00000
  N8 N 0.22309 0.68944 0.22309 1.00000
Get direct link