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Ce2UGeN5

Alexandria ALEX

Alex-ID: agm005149705 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2UGeN5
Alex-ID
agm005149705
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
252.26
ų
Cell a
3.4070
Å
Cell b
7.2677
Å
Cell c
10.4797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2UGeN5
Ce
4.00 · 22.2%
U
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
-1.2355
eV/atom
Corrected total energy
-157.3104
eV
Raw total energy
-157.3104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
19.6174
Total magnetisation
5.0967
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Ce3UN6 UN2 Ge Ge3N4

Computed at

2023-01-16 19:30:36.266018

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: agm005149705).

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 agm005149705
data_agm005149705
_cell_length_a     3.40703
_cell_length_b     7.26772
_cell_length_c     10.47970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.55595
_cell_volume       252.26215
_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 0.86580 0.73160 0.78895 1.00000
  Ce2 Ce 0.11547 0.23093 0.70233 1.00000
  Ce3 Ce 0.13420 0.26840 0.28895 1.00000
  Ce4 Ce 0.88453 0.76907 0.20233 1.00000
  U1 U 0.78956 0.57913 0.50435 1.00000
  U2 U 0.21044 0.42087 0.00435 1.00000
  Ge1 Ge 0.50111 0.00222 0.97165 1.00000
  Ge2 Ge 0.49889 0.99778 0.47165 1.00000
  N1 N 0.36833 0.73667 0.00957 1.00000
  N2 N 0.70059 0.40119 0.86778 1.00000
  N3 N 0.49635 0.99269 0.79222 1.00000
  N4 N 0.28625 0.57251 0.64303 1.00000
  N5 N 0.95430 0.90860 0.54410 1.00000
  N6 N 0.63167 0.26333 0.50957 1.00000
  N7 N 0.29941 0.59881 0.36778 1.00000
  N8 N 0.50365 0.00731 0.29222 1.00000
  N9 N 0.71375 0.42749 0.14303 1.00000
  N10 N 0.04570 0.09140 0.04410 1.00000
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