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Ca2FeH10BrO8

Alexandria ALEX

Alex-ID: agm006322366 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca2FeH10BrO8
Alex-ID
agm006322366
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
250.03
ų
Cell a
5.9616
Å
Cell b
5.9358
Å
Cell c
8.8657
Å
α angle
88.53
°
β angle
71.74
°
γ angle
120.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2FeH10BrO8
Ca
2.00 · 9.1%
Fe
1.00 · 4.5%
H
10.00 · 45.5%
Br
1.00 · 4.5%
O
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7825
eV/atom
Corrected total energy
-125.4175
eV
Raw total energy
-117.0662
eV

Electronic Structure

Indirect band gap
3.2173
eV
Direct band gap
3.2265
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9959
μB

Additional Information

Prototype ID

ABC2D8E10_1_spg1

Decomposition

Ca2FeH10BrO8

Computed at

2024-04-22 01:03:03.627386

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: agm006322366).

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 agm006322366
data_agm006322366
_cell_length_a     5.96160
_cell_length_b     5.93577
_cell_length_c     8.86574
_cell_angle_alpha  88.53001
_cell_angle_beta   71.73552
_cell_angle_gamma  120.51490
_cell_volume       250.02741
_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 0.38296 0.68596 0.93065 1.00000
  Ca2 Ca 0.62310 0.29797 0.06996 1.00000
  Fe1 Fe 0.00225 0.99212 0.00076 1.00000
  H1 H 0.71242 0.00035 0.57355 1.00000
  H2 H 0.45923 0.72382 0.57230 1.00000
  H3 H 0.49296 0.77278 0.23299 1.00000
  H4 H 0.96025 0.66969 0.23902 1.00000
  H5 H 0.07888 0.26326 0.23338 1.00000
  H6 H 0.92217 0.72707 0.76406 1.00000
  H7 H 0.03202 0.30815 0.76544 1.00000
  H8 H 0.50430 0.20710 0.76635 1.00000
  H9 H 0.30335 0.24669 0.42809 1.00000
  H10 H 0.27841 0.97090 0.42323 1.00000
  Br1 Br 0.06567 0.48348 0.49563 1.00000
  O1 O 0.59726 0.80749 0.62430 1.00000
  O2 O 0.60129 0.89456 0.12544 1.00000
  O3 O 0.96919 0.67572 0.12728 1.00000
  O4 O 0.19179 0.26893 0.12481 1.00000
  O5 O 0.81440 0.71637 0.87529 1.00000
  O6 O 0.03518 0.30803 0.87500 1.00000
  O7 O 0.40458 0.09104 0.87502 1.00000
  O8 O 0.40826 0.16512 0.37756 1.00000
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