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CaU(H3Au)2

Alexandria ALEX

Alex-ID: agm007473907 · Space group: C2/c (#15)

Basic Information

Formula
CaU(H3Au)2
Alex-ID
agm007473907
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.70
ų
Cell a
6.2646
Å
Cell b
6.2646
Å
Cell c
6.1631
Å
α angle
77.61
°
β angle
77.61
°
γ angle
98.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaU(H3Au)2
Ca
2.00 · 10.0%
U
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
-0.2276
eV/atom
Corrected total energy
-83.1186
eV
Raw total energy
-83.1186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
15.8427
Total magnetisation
5.2315
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

CaUH6 CaH10 Ca14Au51 U4H15

Computed at

2024-08-14 03:45:09.745831

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: agm007473907).

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 agm007473907
data_agm007473907
_cell_length_a     6.26463
_cell_length_b     6.26463
_cell_length_c     6.16312
_cell_angle_alpha  77.61042
_cell_angle_beta   77.61042
_cell_angle_gamma  98.76010
_cell_volume       225.69842
_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
  Ca1 Ca 0.42292 0.57708 0.25000 1.00000
  Ca2 Ca 0.57708 0.42292 0.75000 1.00000
  U1 U 0.82959 0.17041 0.25000 1.00000
  U2 U 0.17041 0.82959 0.75000 1.00000
  H1 H 0.46194 0.92028 0.38277 1.00000
  H2 H 0.07972 0.53806 0.11723 1.00000
  H3 H 0.53806 0.07972 0.61723 1.00000
  H4 H 0.92028 0.46194 0.88277 1.00000
  H5 H 0.15503 0.18464 0.45407 1.00000
  H6 H 0.81536 0.84497 0.04593 1.00000
  H7 H 0.84497 0.81536 0.54593 1.00000
  H8 H 0.18464 0.15503 0.95407 1.00000
  H9 H 0.57658 0.31757 0.11587 1.00000
  H10 H 0.68243 0.42342 0.38413 1.00000
  H11 H 0.42342 0.68243 0.88413 1.00000
  H12 H 0.31757 0.57658 0.61587 1.00000
  Au1 Au 0.05174 0.31794 0.67439 1.00000
  Au2 Au 0.68206 0.94826 0.82561 1.00000
  Au3 Au 0.94826 0.68206 0.32561 1.00000
  Au4 Au 0.31794 0.05174 0.17439 1.00000
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