MgGaH16N(OF)6

Alexandria ALEX

Alex-ID: agm006344064 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

MgGaH16N(OF)6

Alex-ID

agm006344064

Elements

Sites

124

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,117.79

Å³

Cell a

12.7399

Cell b

6.8120

Cell c

12.9376

α angle

90.00

β angle

95.40

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgGaH16N(OF)6

4.00 · 3.2%

64.00 · 51.6%

4.00 · 3.2%

24.00 · 19.4%

Energy & Stability

Energy above hull

0.0146

eV/atom

Formation energy

-1.7763

eV/atom

Corrected total energy

-631.0060

Raw total energy

-614.1510

Electronic Structure

Indirect band gap

5.1371

Direct band gap

5.1371

DOS at Fermi level

0.0000

Total magnetisation

0.1548

μB

Additional Information

Prototype ID

ABCD6E6F16_0_spg14

Decomposition

GaH10N2OF5 H2O MgF2 GaF3

Computed at

2024-12-06 15:37:35

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: agm006344064).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006344064
data_agm006344064
_cell_length_a     12.73987
_cell_length_b     6.81195
_cell_length_c     12.93762
_cell_angle_alpha  90.00000
_cell_angle_beta   95.39887
_cell_angle_gamma  90.00000
_cell_volume       1117.78982
_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
  Mg1 Mg 0.72993 0.53117 0.18859 1.00000
  Mg2 Mg 0.72993 0.96883 0.68859 1.00000
  Mg3 Mg 0.27007 0.03117 0.31141 1.00000
  Mg4 Mg 0.27007 0.46883 0.81141 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ga4 Ga 0.00000 0.50000 0.50000 1.00000
  H1 H 0.52432 0.60416 0.12758 1.00000
  H2 H 0.53072 0.37356 0.11885 1.00000
  H3 H 0.52432 0.89584 0.62758 1.00000
  H4 H 0.53072 0.12644 0.61885 1.00000
  H5 H 0.63197 0.77851 0.30689 1.00000
  H6 H 0.65734 0.36594 0.35935 1.00000
  H7 H 0.64744 0.89518 0.20086 1.00000
  H8 H 0.63197 0.72149 0.80689 1.00000
  H9 H 0.65734 0.13406 0.85935 1.00000
  H10 H 0.64744 0.60482 0.70086 1.00000
  H11 H 0.66927 0.69548 0.00327 1.00000
  H12 H 0.66927 0.80452 0.50327 1.00000
  H13 H 0.77057 0.45662 0.39320 1.00000
  H14 H 0.72995 0.16776 0.10662 1.00000
  H15 H 0.78330 0.77663 0.03211 1.00000
  H16 H 0.77057 0.04338 0.89320 1.00000
  H17 H 0.72995 0.33224 0.60662 1.00000
  H18 H 0.81635 0.99270 0.44796 1.00000
  H19 H 0.80596 0.94806 0.32136 1.00000
  H20 H 0.78330 0.72337 0.53211 1.00000
  H21 H 0.81635 0.50730 0.94796 1.00000
  H22 H 0.84984 0.24754 0.10519 1.00000
  H23 H 0.80596 0.55194 0.82136 1.00000
  H24 H 0.88246 0.14036 0.36949 1.00000
  H25 H 0.84984 0.25246 0.60519 1.00000
  H26 H 0.92226 0.90419 0.39474 1.00000
  H27 H 0.88246 0.35964 0.86949 1.00000
  H28 H 0.93114 0.53280 0.27529 1.00000
  H29 H 0.93316 0.70732 0.19170 1.00000
  H30 H 0.92226 0.59581 0.89474 1.00000
  H31 H 0.93114 0.96720 0.77529 1.00000
  H32 H 0.93316 0.79268 0.69170 1.00000
  H33 H 0.06684 0.20732 0.30830 1.00000
  H34 H 0.06886 0.03280 0.22471 1.00000
  H35 H 0.07774 0.40419 0.10526 1.00000
  H36 H 0.06684 0.29268 0.80830 1.00000
  H37 H 0.06886 0.46720 0.72471 1.00000
  H38 H 0.11754 0.64036 0.13051 1.00000
  H39 H 0.07774 0.09581 0.60526 1.00000
  H40 H 0.15016 0.74754 0.39481 1.00000
  H41 H 0.11754 0.85964 0.63051 1.00000
  H42 H 0.19404 0.44806 0.17864 1.00000
  H43 H 0.15016 0.75246 0.89481 1.00000
  H44 H 0.18365 0.49270 0.05204 1.00000
  H45 H 0.21670 0.27663 0.46789 1.00000
  H46 H 0.19404 0.05194 0.67864 1.00000
  H47 H 0.18365 0.00730 0.55204 1.00000
  H48 H 0.27005 0.66776 0.39338 1.00000
  H49 H 0.22943 0.95662 0.10680 1.00000
  H50 H 0.21670 0.22337 0.96789 1.00000
  H51 H 0.27005 0.83224 0.89338 1.00000
  H52 H 0.22943 0.54338 0.60680 1.00000
  H53 H 0.33073 0.19548 0.49673 1.00000
  H54 H 0.33073 0.30452 0.99673 1.00000
  H55 H 0.35256 0.39518 0.29914 1.00000
  H56 H 0.34266 0.86594 0.14065 1.00000
  H57 H 0.36803 0.27851 0.19311 1.00000
  H58 H 0.35256 0.10482 0.79914 1.00000
  H59 H 0.34266 0.63406 0.64065 1.00000
  H60 H 0.36803 0.22149 0.69311 1.00000
  H61 H 0.46928 0.87356 0.38115 1.00000
  H62 H 0.47568 0.10416 0.37242 1.00000
  H63 H 0.46928 0.62644 0.88115 1.00000
  H64 H 0.47568 0.39584 0.87242 1.00000
  N1 N 0.85759 0.99891 0.38238 1.00000
  N2 N 0.85759 0.50109 0.88238 1.00000
  N3 N 0.14241 0.49891 0.11762 1.00000
  N4 N 0.14241 0.00109 0.61762 1.00000
  O1 O 0.56954 0.48936 0.14803 1.00000
  O2 O 0.56954 0.01064 0.64803 1.00000
  O3 O 0.68211 0.80589 0.25506 1.00000
  O4 O 0.72602 0.40169 0.33332 1.00000
  O5 O 0.68211 0.69411 0.75506 1.00000
  O6 O 0.73812 0.65959 0.04148 1.00000
  O7 O 0.72602 0.09831 0.83332 1.00000
  O8 O 0.78125 0.26900 0.13310 1.00000
  O9 O 0.73812 0.84041 0.54148 1.00000
  O10 O 0.78125 0.23100 0.63310 1.00000
  O11 O 0.88703 0.61531 0.22538 1.00000
  O12 O 0.88703 0.88469 0.72538 1.00000
  O13 O 0.11297 0.11531 0.27462 1.00000
  O14 O 0.11297 0.38469 0.77462 1.00000
  O15 O 0.21875 0.76900 0.36690 1.00000
  O16 O 0.26188 0.15959 0.45852 1.00000
  O17 O 0.21875 0.73100 0.86690 1.00000
  O18 O 0.27398 0.90169 0.16668 1.00000
  O19 O 0.26188 0.34041 0.95852 1.00000
  O20 O 0.31789 0.30589 0.24494 1.00000
  O21 O 0.27398 0.59831 0.66668 1.00000
  O22 O 0.31789 0.19411 0.74494 1.00000
  O23 O 0.43046 0.98936 0.35197 1.00000
  O24 O 0.43046 0.51064 0.85197 1.00000
  F1 F 0.55000 0.30345 0.41059 1.00000
  F2 F 0.56799 0.71048 0.42582 1.00000
  F3 F 0.55000 0.19655 0.91059 1.00000
  F4 F 0.56799 0.78952 0.92582 1.00000
  F5 F 0.62353 0.02715 0.09520 1.00000
  F6 F 0.62353 0.47285 0.59520 1.00000
  F7 F 0.85147 0.54874 0.48991 1.00000
  F8 F 0.85147 0.95126 0.98991 1.00000
  F9 F 0.98276 0.36588 0.36510 1.00000
  F10 F 0.97553 0.24494 0.06691 1.00000
  F11 F 0.02447 0.74494 0.43309 1.00000
  F12 F 0.01724 0.86588 0.13490 1.00000
  F13 F 0.98276 0.13412 0.86510 1.00000
  F14 F 0.97553 0.25506 0.56691 1.00000
  F15 F 0.02447 0.75506 0.93309 1.00000
  F16 F 0.01724 0.63412 0.63490 1.00000
  F17 F 0.14853 0.04874 0.01009 1.00000
  F18 F 0.14853 0.45126 0.51009 1.00000
  F19 F 0.37647 0.52715 0.40480 1.00000
  F20 F 0.37647 0.97285 0.90480 1.00000
  F21 F 0.43201 0.21048 0.07418 1.00000
  F22 F 0.45000 0.80345 0.08941 1.00000
  F23 F 0.43201 0.28952 0.57418 1.00000
  F24 F 0.45000 0.69655 0.58941 1.00000

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