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Ac2UGeN5

Alexandria ALEX

Alex-ID: agm005149698 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac2UGeN5
Alex-ID
agm005149698
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
292.73
ų
Cell a
3.5768
Å
Cell b
7.6012
Å
Cell c
11.0778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2UGeN5
Ac
4.00 · 22.2%
U
2.00 · 11.1%
Ge
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-1.1727
eV/atom
Corrected total energy
-148.8786
eV
Raw total energy
-148.8786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0877
eV
DOS at Fermi level
5.1701
Total magnetisation
1.3922
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

AcGeN2 AcUN3

Computed at

2023-01-16 18:55:10.797315

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: agm005149698).

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 agm005149698
data_agm005149698
_cell_length_a     3.57685
_cell_length_b     7.60115
_cell_length_c     11.07777
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.60832
_cell_volume       292.72906
_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
  Ac1 Ac 0.86661 0.73321 0.82579 1.00000
  Ac2 Ac 0.10770 0.21540 0.67780 1.00000
  Ac3 Ac 0.13339 0.26679 0.32579 1.00000
  Ac4 Ac 0.89230 0.78460 0.17780 1.00000
  U1 U 0.80111 0.60221 0.52714 1.00000
  U2 U 0.19889 0.39779 0.02714 1.00000
  Ge1 Ge 0.54857 0.09714 0.93473 1.00000
  Ge2 Ge 0.45143 0.90286 0.43473 1.00000
  N1 N 0.33917 0.67835 0.00835 1.00000
  N2 N 0.68017 0.36033 0.89382 1.00000
  N3 N 0.49357 0.98713 0.78665 1.00000
  N4 N 0.28972 0.57943 0.65014 1.00000
  N5 N 0.95988 0.91975 0.51954 1.00000
  N6 N 0.66083 0.32165 0.50835 1.00000
  N7 N 0.31983 0.63967 0.39382 1.00000
  N8 N 0.50643 0.01287 0.28665 1.00000
  N9 N 0.71028 0.42057 0.15014 1.00000
  N10 N 0.04012 0.08025 0.01954 1.00000
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