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CaSm(H3Au)2

Alexandria ALEX

Alex-ID: agm007765982 · Space group: P-1 (#2)

Basic Information

Formula
CaSm(H3Au)2
Alex-ID
agm007765982
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
247.37
ų
Cell a
6.4671
Å
Cell b
6.4594
Å
Cell c
7.5766
Å
α angle
97.43
°
β angle
121.42
°
γ angle
104.88
°

Composition

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

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.3840
eV/atom
Corrected total energy
-73.1181
eV
Raw total energy
-73.1181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
3.2794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_93_spg15

Decomposition

CaH10 SmH3 CaH2 Ca2Au7

Computed at

2025-05-27 01:23:10

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: agm007765982).

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 agm007765982
data_agm007765982
_cell_length_a     6.46710
_cell_length_b     6.45938
_cell_length_c     7.57656
_cell_angle_alpha  97.43124
_cell_angle_beta   121.42344
_cell_angle_gamma  104.88297
_cell_volume       247.36562
_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 0.40193 0.07436 0.22788 1.00000
  Ca2 Ca 0.59846 0.92592 0.77208 1.00000
  Sm1 Sm 0.86850 0.61655 0.24083 1.00000
  Sm2 Sm 0.13208 0.38360 0.75933 1.00000
  H1 H 0.94936 0.92538 0.12634 1.00000
  H2 H 0.30906 0.79823 0.37966 1.00000
  H3 H 0.05088 0.07481 0.87352 1.00000
  H4 H 0.69144 0.20209 0.62044 1.00000
  H5 H 0.81999 0.27222 0.05124 1.00000
  H6 H 0.77365 0.83486 0.46134 1.00000
  H7 H 0.17737 0.72689 0.94870 1.00000
  H8 H 0.22649 0.16465 0.53851 1.00000
  H9 H 0.83652 0.30701 0.38734 1.00000
  H10 H 0.44014 0.40853 0.12339 1.00000
  H11 H 0.16415 0.69352 0.61325 1.00000
  H12 H 0.56049 0.59177 0.87669 1.00000
  Au1 Au 0.58406 0.40949 0.68763 1.00000
  Au2 Au 0.00133 0.81158 0.71802 1.00000
  Au3 Au 0.41550 0.59036 0.31183 1.00000
  Au4 Au 0.99860 0.18817 0.28198 1.00000
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