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Ca6Er2H

Alexandria ALEX

Alex-ID: agm097826164 · Space group: P4/mmm (#123)

Basic Information

Formula
Ca6Er2H
Alex-ID
agm097826164
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
301.09
ų
Cell a
5.3013
Å
Cell b
5.3013
Å
Cell c
10.7134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Er2H
Ca
6.00 · 66.7%
Er
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1862
eV/atom
Formation energy
0.0546
eV/atom
Corrected total energy
-23.8868
eV
Raw total energy
-23.8868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0193
Total magnetisation
0.4888
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Ca ErH2 Er

Computed at

2025-04-06 23:58:15

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: agm097826164).

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 agm097826164
data_agm097826164
_cell_length_a     5.30134
_cell_length_b     5.30134
_cell_length_c     10.71339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.09184
_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 0.00000 0.74040 1.00000
  Ca2 Ca 0.00000 0.00000 0.25960 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ca4 Ca 0.00000 0.50000 0.00000 1.00000
  Ca5 Ca 0.50000 0.00000 0.50000 1.00000
  Ca6 Ca 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.75860 1.00000
  Er2 Er 0.50000 0.50000 0.24140 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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