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Ca2Ac2H5

Alexandria ALEX

Alex-ID: agm007138335 · Space group: Imma (#74)

Basic Information

Formula
Ca2Ac2H5
Alex-ID
agm007138335
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
328.81
ų
Cell a
10.7026
Å
Cell b
10.7026
Å
Cell c
10.7026
Å
α angle
149.40
°
β angle
148.09
°
γ angle
44.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ac2H5
Ca
4.00 · 22.2%
Ac
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1405
eV/atom
Formation energy
-0.4107
eV/atom
Corrected total energy
-64.2313
eV
Raw total energy
-64.2313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1008_spg46

Decomposition

AcH2 Ca CaH2

Computed at

2024-01-27 16:45:36.293386

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: agm007138335).

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 agm007138335
data_agm007138335
_cell_length_a     10.70255
_cell_length_b     10.70255
_cell_length_c     10.70255
_cell_angle_alpha  149.40098
_cell_angle_beta   148.09394
_cell_angle_gamma  44.79221
_cell_volume       328.80514
_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 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.28882 0.75000 0.53882 1.00000
  Ca4 Ca 0.71118 0.25000 0.46118 1.00000
  Ac1 Ac 0.12972 0.13055 0.99917 1.00000
  Ac2 Ac 0.87028 0.86945 0.00083 1.00000
  Ac3 Ac 0.63138 0.63055 0.00083 1.00000
  Ac4 Ac 0.36862 0.36945 0.99917 1.00000
  H1 H 0.30939 0.80939 0.00000 1.00000
  H2 H 0.69061 0.69061 0.50000 1.00000
  H3 H 0.30939 0.30939 0.50000 1.00000
  H4 H 0.69061 0.19061 0.00000 1.00000
  H5 H 0.09344 0.63191 0.46153 1.00000
  H6 H 0.90656 0.36809 0.53847 1.00000
  H7 H 0.67038 0.13191 0.53847 1.00000
  H8 H 0.32962 0.86809 0.46153 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
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