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Ce4TmU3N8

Alexandria ALEX

Alex-ID: agm044309686 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce4TmU3N8
Alex-ID
agm044309686
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
240.58
ų
Cell a
7.0114
Å
Cell b
7.0114
Å
Cell c
7.0114
Å
α angle
59.43
°
β angle
59.43
°
γ angle
59.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4TmU3N8
Ce
4.00 · 25.0%
Tm
1.00 · 6.3%
U
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.6812
eV/atom
Corrected total energy
-152.5913
eV
Raw total energy
-152.5913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9267
Total magnetisation
2.3390
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeUN2 Tm5UN6 Ce2UN3

Computed at

2024-08-25 00:05:32.728456

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: agm044309686).

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 agm044309686
data_agm044309686
_cell_length_a     7.01142
_cell_length_b     7.01142
_cell_length_c     7.01142
_cell_angle_alpha  59.43294
_cell_angle_beta   59.43294
_cell_angle_gamma  59.43294
_cell_volume       240.58244
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  N1 N 0.24364 0.73203 0.24364 1.00000
  N2 N 0.73203 0.24364 0.24364 1.00000
  N3 N 0.25977 0.25977 0.25977 1.00000
  N4 N 0.24364 0.24364 0.73203 1.00000
  N5 N 0.75636 0.75636 0.26797 1.00000
  N6 N 0.74023 0.74023 0.74023 1.00000
  N7 N 0.26797 0.75636 0.75636 1.00000
  N8 N 0.75636 0.26797 0.75636 1.00000
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