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CsErBAs2HO9

Alexandria ALEX

Alex-ID: agm006347101 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsErBAs2HO9
Alex-ID
agm006347101
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
461.42
ų
Cell a
5.8197
Å
Cell b
8.9239
Å
Cell c
9.0313
Å
α angle
87.58
°
β angle
86.68
°
γ angle
80.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsErBAs2HO9
Cs
2.00 · 6.7%
Er
2.00 · 6.7%
B
2.00 · 6.7%
As
4.00 · 13.3%
H
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-2.4048
eV/atom
Corrected total energy
-210.6614
eV
Raw total energy
-198.0202
eV

Electronic Structure

Indirect band gap
3.9520
eV
Direct band gap
3.9713
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2F9_0_spg2

Decomposition

CsAs3O8 CsErAs2O7 ErAsO4 B(HO)3 CsB5O8

Computed at

2024-11-15 01:02:00.954350

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: agm006347101).

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 agm006347101
data_agm006347101
_cell_length_a     5.81970
_cell_length_b     8.92391
_cell_length_c     9.03129
_cell_angle_alpha  87.58157
_cell_angle_beta   86.68022
_cell_angle_gamma  80.38404
_cell_volume       461.41706
_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
  Cs1 Cs 0.71739 0.12126 0.32991 1.00000
  Cs2 Cs 0.28261 0.87874 0.67009 1.00000
  Er1 Er 0.28721 0.78483 0.18899 1.00000
  Er2 Er 0.71279 0.21517 0.81101 1.00000
  B1 B 0.10980 0.42797 0.27656 1.00000
  B2 B 0.89020 0.57203 0.72344 1.00000
  As1 As 0.21714 0.19302 0.06018 1.00000
  As2 As 0.78286 0.80698 0.93982 1.00000
  As3 As 0.18256 0.31441 0.58139 1.00000
  As4 As 0.81744 0.68559 0.41861 1.00000
  H1 H 0.35407 0.46724 0.11838 1.00000
  H2 H 0.64593 0.53276 0.88162 1.00000
  O1 O 0.45664 0.27545 0.00476 1.00000
  O2 O 0.56408 0.77849 0.35242 1.00000
  O3 O 0.25567 0.52875 0.19367 1.00000
  O4 O 0.74433 0.47125 0.80633 1.00000
  O5 O 0.43592 0.22151 0.64758 1.00000
  O6 O 0.54336 0.72455 0.99524 1.00000
  O7 O 0.95809 0.21390 0.60545 1.00000
  O8 O 0.04191 0.78610 0.39455 1.00000
  O9 O 0.96419 0.67908 0.82449 1.00000
  O10 O 0.03581 0.32092 0.17551 1.00000
  O11 O 0.95213 0.83596 0.07827 1.00000
  O12 O 0.04787 0.16404 0.92173 1.00000
  O13 O 0.88660 0.50802 0.34065 1.00000
  O14 O 0.11340 0.49198 0.65935 1.00000
  O15 O 0.69880 0.96950 0.83564 1.00000
  O16 O 0.30120 0.03050 0.16436 1.00000
  O17 O 0.74289 0.65799 0.60613 1.00000
  O18 O 0.25711 0.34201 0.39387 1.00000
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