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Ca2HoAgH8

Alexandria ALEX

Alex-ID: agm081762452 · Space group: I-42m (#121)

Basic Information

Formula
Ca2HoAgH8
Alex-ID
agm081762452
Elements
4
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
144.90
ų
Cell a
5.1838
Å
Cell b
5.1875
Å
Cell c
6.5139
Å
α angle
113.43
°
β angle
113.37
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HoAgH8
Ca
2.00 · 16.7%
Ho
1.00 · 8.3%
Ag
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.4796
eV/atom
Corrected total energy
-43.1068
eV
Raw total energy
-43.1068
eV

Electronic Structure

Indirect band gap
1.5406
eV
Direct band gap
1.5406
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

CaH10 HoH3 Ag CaH2

Computed at

2025-05-27 21:48:43

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: agm081762452).

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 agm081762452
data_agm081762452
_cell_length_a     5.18378
_cell_length_b     5.18750
_cell_length_c     6.51394
_cell_angle_alpha  113.42588
_cell_angle_beta   113.36843
_cell_angle_gamma  90.06586
_cell_volume       144.89650
_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 0.83347 0.25057 0.50027 1.00000
  Ca2 Ca 0.33329 0.75027 0.49971 1.00000
  Ho1 Ho 0.08335 0.00003 0.00010 1.00000
  Ag1 Ag 0.58335 0.50022 0.99998 1.00000
  H1 H 0.40863 0.32549 0.31798 1.00000
  H2 H 0.45390 0.81354 0.18386 1.00000
  H3 H 0.27032 0.18722 0.81632 1.00000
  H4 H 0.71291 0.62936 0.81618 1.00000
  H5 H 0.09203 0.67476 0.68293 1.00000
  H6 H 0.75852 0.00700 0.68201 1.00000
  H7 H 0.07382 0.99088 0.31684 1.00000
  H8 H 0.89642 0.37067 0.18382 1.00000
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