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Ce2AsH7

Alexandria ALEX

Alex-ID: agm006203151 · Space group: P-1 (#2)

Basic Information

Formula
Ce2AsH7
Alex-ID
agm006203151
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
140.54
ų
Cell a
5.8690
Å
Cell b
5.8720
Å
Cell c
7.8464
Å
α angle
131.09
°
β angle
58.75
°
γ angle
136.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AsH7
H
7.00 · 70.0%
As
1.00 · 10.0%
Ce
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3674
eV/atom
Formation energy
-0.1846
eV/atom
Corrected total energy
-41.0415
eV
Raw total energy
-41.0415
eV

Electronic Structure

Indirect band gap
0.1206
eV
Direct band gap
0.1682
eV
DOS at Fermi level
2.1557
Total magnetisation
0.2266
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

AsH9 Ce2AsH4 CeH3

Computed at

2023-10-16 22:47:22

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: agm006203151).

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 agm006203151
data_agm006203151
_cell_length_a     5.86900
_cell_length_b     5.87199
_cell_length_c     7.84640
_cell_angle_alpha  131.09453
_cell_angle_beta   58.74870
_cell_angle_gamma  136.19809
_cell_volume       140.54284
_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
  H1 H 0.04909 0.84447 0.14830 1.00000
  H2 H 0.89739 0.86704 0.84535 1.00000
  H3 H 0.37664 0.33851 0.85418 1.00000
  H4 H 0.18102 0.24370 0.14452 1.00000
  H5 H 0.47314 0.85566 0.49678 1.00000
  H6 H 0.56986 0.37301 0.13947 1.00000
  H7 H 0.76548 0.46778 0.84911 1.00000
  As1 As 0.97325 0.35575 0.99682 1.00000
  Ce1 Ce 0.32607 0.89755 0.83356 1.00000
  Ce2 Ce 0.62044 0.81391 0.16007 1.00000
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