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UAgGe2

Alexandria ALEX

Alex-ID: agm002278366 · Space group: Cmcm (#63)

Basic Information

Formula
UAgGe2
Alex-ID
agm002278366
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
161.64
ų
Cell a
4.2476
Å
Cell b
3.9130
Å
Cell c
9.9185
Å
α angle
101.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAgGe2
Ge
4.00 · 50.0%
U
2.00 · 25.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
-0.0265
eV/atom
Corrected total energy
-46.9605
eV
Raw total energy
-46.9605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
14.6916
Total magnetisation
5.3581
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

U2Ge Ag UGe3

Computed at

2018-12-31 13:02:11

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: agm002278366).

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 agm002278366
data_agm002278366
_cell_length_a     4.24762
_cell_length_b     3.91303
_cell_length_c     9.91854
_cell_angle_alpha  101.34431
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.63557
_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
  Ge1 Ge 0.25000 0.03236 0.06630 1.00000
  Ge2 Ge 0.75000 0.96764 0.93370 1.00000
  Ge3 Ge 0.25000 0.15977 0.31981 1.00000
  Ge4 Ge 0.75000 0.84023 0.68019 1.00000
  U1 U 0.25000 0.40639 0.81205 1.00000
  U2 U 0.75000 0.59361 0.18795 1.00000
  Ag1 Ag 0.25000 0.75513 0.51034 1.00000
  Ag2 Ag 0.75000 0.24487 0.48966 1.00000
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