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MnAs2H2F14

Alexandria ALEX

Alex-ID: agm006401147 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
MnAs2H2F14
Alex-ID
agm006401147
Elements
4
Sites
76
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,099.58
ų
Cell a
6.6045
Å
Cell b
12.6229
Å
Cell c
13.1895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAs2H2F14
Mn
4.00 · 5.3%
As
8.00 · 10.5%
H
8.00 · 10.5%
F
56.00 · 73.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4261
eV/atom
Corrected total energy
-363.7296
eV
Raw total energy
-357.0062
eV

Electronic Structure

Indirect band gap
3.4422
eV
Direct band gap
3.4425
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

AB2C2D14_7_spg62

Decomposition

MnAs2H2F14

Computed at

2024-10-09 06:04:54.812104

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: agm006401147).

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 agm006401147
data_agm006401147
_cell_length_a     6.60446
_cell_length_b     12.62292
_cell_length_c     13.18950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1099.57646
_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
  Mn1 Mn 0.71649 0.25000 0.08493 1.00000
  Mn2 Mn 0.21649 0.75000 0.41507 1.00000
  Mn3 Mn 0.28351 0.75000 0.91507 1.00000
  Mn4 Mn 0.78351 0.25000 0.58493 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.00000 1.00000
  As4 As 0.50000 0.50000 0.50000 1.00000
  As5 As 0.01971 0.25000 0.32651 1.00000
  As6 As 0.51971 0.75000 0.17349 1.00000
  As7 As 0.98029 0.75000 0.67349 1.00000
  As8 As 0.48029 0.25000 0.82651 1.00000
  H1 H 0.40328 0.41179 0.08154 1.00000
  H2 H 0.90328 0.58821 0.41846 1.00000
  H3 H 0.59672 0.91179 0.91846 1.00000
  H4 H 0.09672 0.08821 0.58154 1.00000
  H5 H 0.59672 0.58821 0.91846 1.00000
  H6 H 0.09672 0.41179 0.58154 1.00000
  H7 H 0.40328 0.08821 0.08154 1.00000
  H8 H 0.90328 0.91179 0.41846 1.00000
  F1 F 0.50201 0.37134 0.12093 1.00000
  F2 F 0.00201 0.62866 0.37907 1.00000
  F3 F 0.49799 0.87134 0.87907 1.00000
  F4 F 0.99799 0.12866 0.62093 1.00000
  F5 F 0.49799 0.62866 0.87907 1.00000
  F6 F 0.99799 0.37134 0.62093 1.00000
  F7 F 0.50201 0.12866 0.12093 1.00000
  F8 F 0.00201 0.87134 0.37907 1.00000
  F9 F 0.94980 0.12920 0.05381 1.00000
  F10 F 0.44980 0.87080 0.44619 1.00000
  F11 F 0.05020 0.62920 0.94619 1.00000
  F12 F 0.55020 0.37080 0.55381 1.00000
  F13 F 0.05020 0.87080 0.94619 1.00000
  F14 F 0.55020 0.12920 0.55381 1.00000
  F15 F 0.94980 0.37080 0.05381 1.00000
  F16 F 0.44980 0.62920 0.44619 1.00000
  F17 F 0.73248 0.97917 0.98488 1.00000
  F18 F 0.23248 0.02083 0.51512 1.00000
  F19 F 0.26752 0.47917 0.01512 1.00000
  F20 F 0.76752 0.52083 0.48488 1.00000
  F21 F 0.26752 0.02083 0.01512 1.00000
  F22 F 0.76752 0.97917 0.48488 1.00000
  F23 F 0.73248 0.52083 0.98488 1.00000
  F24 F 0.23248 0.47917 0.51512 1.00000
  F25 F 0.01106 0.05479 0.87984 1.00000
  F26 F 0.51106 0.94521 0.62016 1.00000
  F27 F 0.98894 0.55479 0.12016 1.00000
  F28 F 0.48894 0.44521 0.37984 1.00000
  F29 F 0.98894 0.94521 0.12016 1.00000
  F30 F 0.48894 0.05479 0.37984 1.00000
  F31 F 0.01106 0.44521 0.87984 1.00000
  F32 F 0.51106 0.55479 0.62016 1.00000
  F33 F 0.80303 0.25000 0.23794 1.00000
  F34 F 0.30303 0.75000 0.26206 1.00000
  F35 F 0.19697 0.75000 0.76206 1.00000
  F36 F 0.69697 0.25000 0.73794 1.00000
  F37 F 0.82286 0.25000 0.42660 1.00000
  F38 F 0.32286 0.75000 0.07340 1.00000
  F39 F 0.17714 0.75000 0.57340 1.00000
  F40 F 0.67714 0.25000 0.92660 1.00000
  F41 F 0.20393 0.25000 0.42195 1.00000
  F42 F 0.70393 0.75000 0.07805 1.00000
  F43 F 0.79607 0.75000 0.57805 1.00000
  F44 F 0.29607 0.25000 0.92195 1.00000
  F45 F 0.18877 0.25000 0.22533 1.00000
  F46 F 0.68877 0.75000 0.27467 1.00000
  F47 F 0.81123 0.75000 0.77467 1.00000
  F48 F 0.31123 0.25000 0.72533 1.00000
  F49 F 0.00379 0.38803 0.32695 1.00000
  F50 F 0.50379 0.61197 0.17305 1.00000
  F51 F 0.99621 0.88803 0.67305 1.00000
  F52 F 0.49621 0.11197 0.82695 1.00000
  F53 F 0.99621 0.61197 0.67305 1.00000
  F54 F 0.49621 0.38803 0.82695 1.00000
  F55 F 0.00379 0.11197 0.32695 1.00000
  F56 F 0.50379 0.88803 0.17305 1.00000
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