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MnFeH4NF6

Alexandria ALEX

Alex-ID: agm005264342 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula
MnFeH4NF6
Alex-ID
agm005264342
Elements
5
Sites
104
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
1,115.41
ų
Cell a
10.7080
Å
Cell b
7.9600
Å
Cell c
13.0862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFeH4NF6
Mn
8.00 · 7.7%
Fe
8.00 · 7.7%
H
32.00 · 30.8%
N
8.00 · 7.7%
F
48.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0948
eV/atom
Corrected total energy
-594.3947
eV
Raw total energy
-559.0839
eV

Electronic Structure

Indirect band gap
2.1350
eV
Direct band gap
2.1350
eV
DOS at Fermi level
0.0000
Total magnetisation
80.0000
μB

Additional Information

Prototype ID

ABCD4E6_12_spg60

Decomposition

MnFeH4NF6

Computed at

2024-10-19 09:48:51

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: agm005264342).

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 agm005264342
data_agm005264342
_cell_length_a     10.70798
_cell_length_b     7.96004
_cell_length_c     13.08618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1115.41234
_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 0.31840 0.75045 0.59983 1.00000
  Mn2 Mn 0.68160 0.24955 0.59983 1.00000
  Mn3 Mn 0.68160 0.25045 0.09983 1.00000
  Mn4 Mn 0.31840 0.74955 0.09983 1.00000
  Mn5 Mn 0.81837 0.75044 0.88830 1.00000
  Mn6 Mn 0.18163 0.24956 0.88830 1.00000
  Mn7 Mn 0.18163 0.25044 0.38830 1.00000
  Mn8 Mn 0.81837 0.74956 0.38830 1.00000
  Fe1 Fe 0.32613 0.25125 0.60541 1.00000
  Fe2 Fe 0.67387 0.74875 0.60541 1.00000
  Fe3 Fe 0.67387 0.75125 0.10541 1.00000
  Fe4 Fe 0.32613 0.24875 0.10541 1.00000
  Fe5 Fe 0.82623 0.25121 0.88268 1.00000
  Fe6 Fe 0.17377 0.74879 0.88268 1.00000
  Fe7 Fe 0.17377 0.75121 0.38268 1.00000
  Fe8 Fe 0.82623 0.24879 0.38268 1.00000
  H1 H 0.55270 0.41928 0.88797 1.00000
  H2 H 0.44730 0.58072 0.88797 1.00000
  H3 H 0.44730 0.91928 0.38797 1.00000
  H4 H 0.55270 0.08072 0.38797 1.00000
  H5 H 0.55811 0.56901 0.79680 1.00000
  H6 H 0.44189 0.43099 0.79680 1.00000
  H7 H 0.44189 0.06901 0.29680 1.00000
  H8 H 0.55811 0.93099 0.29680 1.00000
  H9 H 0.54942 0.41681 0.37158 1.00000
  H10 H 0.45058 0.58319 0.37158 1.00000
  H11 H 0.45058 0.91681 0.87158 1.00000
  H12 H 0.54942 0.08319 0.87158 1.00000
  H13 H 0.43772 0.43436 0.28076 1.00000
  H14 H 0.56228 0.56564 0.28076 1.00000
  H15 H 0.56228 0.93436 0.78076 1.00000
  H16 H 0.43772 0.06564 0.78076 1.00000
  H17 H 0.05098 0.41729 0.59976 1.00000
  H18 H 0.94902 0.58271 0.59976 1.00000
  H19 H 0.94902 0.91729 0.09976 1.00000
  H20 H 0.05098 0.08271 0.09976 1.00000
  H21 H 0.94028 0.43340 0.69084 1.00000
  H22 H 0.05972 0.56660 0.69084 1.00000
  H23 H 0.05972 0.93340 0.19084 1.00000
  H24 H 0.94028 0.06660 0.19084 1.00000
  H25 H 0.04954 0.41697 0.11690 1.00000
  H26 H 0.95046 0.58303 0.11690 1.00000
  H27 H 0.95046 0.91697 0.61690 1.00000
  H28 H 0.04954 0.08303 0.61690 1.00000
  H29 H 0.93784 0.43417 0.20774 1.00000
  H30 H 0.06216 0.56583 0.20774 1.00000
  H31 H 0.06216 0.93417 0.70774 1.00000
  H32 H 0.93784 0.06583 0.70774 1.00000
  N1 N 0.50000 0.50000 0.84315 1.00000
  N2 N 0.50000 0.00000 0.34315 1.00000
  N3 N 0.50000 0.50000 0.32558 1.00000
  N4 N 0.50000 0.00000 0.82558 1.00000
  N5 N 0.00000 0.50000 0.64457 1.00000
  N6 N 0.00000 0.00000 0.14457 1.00000
  N7 N 0.00000 0.50000 0.16292 1.00000
  N8 N 0.00000 0.00000 0.66292 1.00000
  F1 F 0.49690 0.28183 0.65548 1.00000
  F2 F 0.50310 0.71817 0.65548 1.00000
  F3 F 0.50310 0.78183 0.15548 1.00000
  F4 F 0.49690 0.21817 0.15548 1.00000
  F5 F 0.36346 0.22071 0.96098 1.00000
  F6 F 0.63654 0.77929 0.96098 1.00000
  F7 F 0.63654 0.72071 0.46098 1.00000
  F8 F 0.36346 0.27929 0.46098 1.00000
  F9 F 0.86358 0.27903 0.02714 1.00000
  F10 F 0.13642 0.72097 0.02714 1.00000
  F11 F 0.13642 0.77903 0.52714 1.00000
  F12 F 0.86358 0.22097 0.52714 1.00000
  F13 F 0.77940 0.20825 0.74013 1.00000
  F14 F 0.22060 0.79175 0.74013 1.00000
  F15 F 0.22060 0.70825 0.24013 1.00000
  F16 F 0.77940 0.29175 0.24013 1.00000
  F17 F 0.29211 0.48929 0.62358 1.00000
  F18 F 0.70789 0.51071 0.62358 1.00000
  F19 F 0.70789 0.98929 0.12358 1.00000
  F20 F 0.29211 0.01071 0.12358 1.00000
  F21 F 0.79227 0.48927 0.86460 1.00000
  F22 F 0.20773 0.51073 0.86460 1.00000
  F23 F 0.20773 0.98927 0.36460 1.00000
  F24 F 0.79227 0.01073 0.36460 1.00000
  F25 F 0.99700 0.28160 0.83276 1.00000
  F26 F 0.00300 0.71840 0.83276 1.00000
  F27 F 0.00300 0.78160 0.33276 1.00000
  F28 F 0.99700 0.21840 0.33276 1.00000
  F29 F 0.35271 0.76847 0.93208 1.00000
  F30 F 0.64729 0.23153 0.93208 1.00000
  F31 F 0.64729 0.26847 0.43208 1.00000
  F32 F 0.35271 0.73153 0.43208 1.00000
  F33 F 0.85284 0.73134 0.05610 1.00000
  F34 F 0.14716 0.26866 0.05610 1.00000
  F35 F 0.14716 0.23134 0.55610 1.00000
  F36 F 0.85284 0.76866 0.55610 1.00000
  F37 F 0.72063 0.79188 0.74795 1.00000
  F38 F 0.27937 0.20812 0.74795 1.00000
  F39 F 0.27937 0.29188 0.24795 1.00000
  F40 F 0.72063 0.70812 0.24795 1.00000
  F41 F 0.35184 0.01159 0.58989 1.00000
  F42 F 0.64816 0.98841 0.58989 1.00000
  F43 F 0.64816 0.51159 0.08989 1.00000
  F44 F 0.35184 0.48841 0.08989 1.00000
  F45 F 0.85178 0.01155 0.89813 1.00000
  F46 F 0.14822 0.98845 0.89813 1.00000
  F47 F 0.14822 0.51155 0.39813 1.00000
  F48 F 0.85178 0.48845 0.39813 1.00000
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