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HfMg14CO16

Alexandria ALEX

Alex-ID: agm005274696 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
HfMg14CO16
Alex-ID
agm005274696
Elements
4
Sites
32
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
326.41
ų
Cell a
8.8102
Å
Cell b
8.8102
Å
Cell c
4.2053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMg14CO16
Hf
1.00 · 3.1%
Mg
14.00 · 43.8%
C
1.00 · 3.1%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.3428
eV/atom
Formation energy
-2.7113
eV/atom
Corrected total energy
-207.5953
eV
Raw total energy
-196.3587
eV

Electronic Structure

Indirect band gap
0.2363
eV
Direct band gap
0.2363
eV
DOS at Fermi level
0.8081
Total magnetisation
2.0102
μB

Additional Information

Prototype ID

ABC14D16_2_spg123

Decomposition

HfO2 MgO C

Computed at

2024-10-04 03:28:24

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: agm005274696).

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 agm005274696
data_agm005274696
_cell_length_a     8.81018
_cell_length_b     8.81018
_cell_length_c     4.20526
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.40890
_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
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Mg3 Mg 0.00000 0.24083 0.50000 1.00000
  Mg4 Mg 0.00000 0.75917 0.50000 1.00000
  Mg5 Mg 0.50000 0.23203 0.50000 1.00000
  Mg6 Mg 0.50000 0.76797 0.50000 1.00000
  Mg7 Mg 0.24083 0.00000 0.50000 1.00000
  Mg8 Mg 0.23203 0.50000 0.50000 1.00000
  Mg9 Mg 0.75917 0.00000 0.50000 1.00000
  Mg10 Mg 0.76797 0.50000 0.50000 1.00000
  Mg11 Mg 0.22715 0.22715 0.00000 1.00000
  Mg12 Mg 0.22715 0.77285 0.00000 1.00000
  Mg13 Mg 0.77285 0.22715 0.00000 1.00000
  Mg14 Mg 0.77285 0.77285 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  O1 O 0.28279 0.00000 0.00000 1.00000
  O2 O 0.26311 0.50000 0.00000 1.00000
  O3 O 0.71721 0.00000 0.00000 1.00000
  O4 O 0.73689 0.50000 0.00000 1.00000
  O5 O 0.24922 0.24922 0.50000 1.00000
  O6 O 0.24922 0.75078 0.50000 1.00000
  O7 O 0.75078 0.24922 0.50000 1.00000
  O8 O 0.75078 0.75078 0.50000 1.00000
  O9 O 0.00000 0.00000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.00000 0.28279 0.00000 1.00000
  O14 O 0.00000 0.71721 0.00000 1.00000
  O15 O 0.50000 0.26311 0.00000 1.00000
  O16 O 0.50000 0.73689 0.00000 1.00000
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