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YMnFeH6

Alexandria ALEX

Alex-ID: agm007018023 · Space group: Imma (#74)

Basic Information

Formula
YMnFeH6
Alex-ID
agm007018023
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
129.40
ų
Cell a
5.6888
Å
Cell b
5.6888
Å
Cell c
5.6888
Å
α angle
119.74
°
β angle
121.02
°
γ angle
89.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMnFeH6
Y
2.00 · 11.1%
Mn
2.00 · 11.1%
Fe
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1722
eV/atom
Formation energy
-0.2371
eV/atom
Corrected total energy
-91.3349
eV
Raw total energy
-91.3349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
7.1492
Total magnetisation
0.0496
μB

Additional Information

Prototype ID

ABCD6_121_spg74

Decomposition

MnH2 Mn4H3 YFeH5

Computed at

2024-03-26 05:52:29.195310

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: agm007018023).

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 agm007018023
data_agm007018023
_cell_length_a     5.68875
_cell_length_b     5.68875
_cell_length_c     5.68875
_cell_angle_alpha  119.73996
_cell_angle_beta   121.02278
_cell_angle_gamma  89.34433
_cell_volume       129.39751
_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
  Y1 Y 0.62603 0.37603 0.25000 1.00000
  Y2 Y 0.37397 0.62397 0.75000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  H1 H 0.09224 0.34224 0.75000 1.00000
  H2 H 0.64109 0.89109 0.75000 1.00000
  H3 H 0.07912 0.35280 0.19994 1.00000
  H4 H 0.65286 0.87919 0.30006 1.00000
  H5 H 0.65286 0.35280 0.77367 1.00000
  H6 H 0.07912 0.87919 0.72633 1.00000
  H7 H 0.90776 0.65776 0.25000 1.00000
  H8 H 0.35891 0.10891 0.25000 1.00000
  H9 H 0.92088 0.64720 0.80006 1.00000
  H10 H 0.34714 0.12081 0.69994 1.00000
  H11 H 0.34714 0.64720 0.22633 1.00000
  H12 H 0.92088 0.12081 0.27367 1.00000
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