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CsHfMg14O15

Alexandria ALEX

Alex-ID: agm005229658 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
CsHfMg14O15
Alex-ID
agm005229658
Elements
4
Sites
31
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
438.37
ų
Cell a
4.1740
Å
Cell b
8.4243
Å
Cell c
12.4669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHfMg14O15
Cs
1.00 · 3.2%
Hf
1.00 · 3.2%
Mg
14.00 · 45.2%
O
15.00 · 48.4%

Energy & Stability

Energy above hull
0.2378
eV/atom
Formation energy
-2.7207
eV/atom
Corrected total energy
-191.8501
eV
Raw total energy
-181.3158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1478
eV
DOS at Fermi level
3.3386
Total magnetisation
0.7332
μB

Additional Information

Prototype ID

ABC14D15_0_spg25

Decomposition

Hf3O HfO2 Cs MgO

Computed at

2024-10-13 16:01:57

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: agm005229658).

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 agm005229658
data_agm005229658
_cell_length_a     4.17399
_cell_length_b     8.42433
_cell_length_c     12.46688
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       438.37382
_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 0.00000 0.00000 0.95115 1.00000
  Hf1 Hf 0.00000 0.50000 0.46160 1.00000
  Mg1 Mg 0.00000 0.50000 0.08580 1.00000
  Mg2 Mg 0.00000 0.00000 0.46749 1.00000
  Mg3 Mg 0.50000 0.75827 0.10749 1.00000
  Mg4 Mg 0.50000 0.24173 0.10749 1.00000
  Mg5 Mg 0.50000 0.76163 0.46433 1.00000
  Mg6 Mg 0.50000 0.23837 0.46433 1.00000
  Mg7 Mg 0.50000 0.00000 0.64213 1.00000
  Mg8 Mg 0.50000 0.50000 0.67923 1.00000
  Mg9 Mg 0.50000 0.00000 0.27243 1.00000
  Mg10 Mg 0.50000 0.50000 0.26888 1.00000
  Mg11 Mg 0.00000 0.75496 0.65137 1.00000
  Mg12 Mg 0.00000 0.24504 0.65137 1.00000
  Mg13 Mg 0.00000 0.76704 0.26572 1.00000
  Mg14 Mg 0.00000 0.23296 0.26572 1.00000
  O1 O 0.00000 0.00000 0.64712 1.00000
  O2 O 0.00000 0.00000 0.30698 1.00000
  O3 O 0.00000 0.50000 0.29922 1.00000
  O4 O 0.50000 0.74862 0.64384 1.00000
  O5 O 0.50000 0.25138 0.64384 1.00000
  O6 O 0.50000 0.74888 0.29145 1.00000
  O7 O 0.50000 0.25112 0.29145 1.00000
  O8 O 0.50000 0.00000 0.11081 1.00000
  O9 O 0.50000 0.50000 0.10786 1.00000
  O10 O 0.50000 0.00000 0.47506 1.00000
  O11 O 0.50000 0.50000 0.46175 1.00000
  O12 O 0.00000 0.73158 0.10707 1.00000
  O13 O 0.00000 0.26842 0.10707 1.00000
  O14 O 0.00000 0.74374 0.47498 1.00000
  O15 O 0.00000 0.25626 0.47498 1.00000
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