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YMn2FeH8

Alexandria ALEX

Alex-ID: agm007456350 · Space group: P-3m1 (#164)

Basic Information

Formula
YMn2FeH8
Alex-ID
agm007456350
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
91.95
ų
Cell a
4.1209
Å
Cell b
4.1206
Å
Cell c
6.2533
Å
α angle
89.98
°
β angle
90.09
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMn2FeH8
Y
1.00 · 8.3%
Mn
2.00 · 16.7%
Fe
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.2218
eV/atom
Corrected total energy
-61.8446
eV
Raw total energy
-61.8446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.2225
Total magnetisation
7.9393
μB

Additional Information

Prototype ID

ABC2D8_304_spg12

Decomposition

MnH2 Mn4H3 YFeH5

Computed at

2024-03-10 19:58:51.937131

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: agm007456350).

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 agm007456350
data_agm007456350
_cell_length_a     4.12086
_cell_length_b     4.12059
_cell_length_c     6.25333
_cell_angle_alpha  89.97696
_cell_angle_beta   90.08981
_cell_angle_gamma  120.00606
_cell_volume       91.95216
_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 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.66671 0.33328 0.15116 1.00000
  Mn2 Mn 0.33329 0.66672 0.84884 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.33349 0.66670 0.56258 1.00000
  H2 H 0.65559 0.82719 0.16363 1.00000
  H3 H 0.66651 0.33330 0.43742 1.00000
  H4 H 0.34441 0.17281 0.83637 1.00000
  H5 H 0.17106 0.82915 0.16576 1.00000
  H6 H 0.82894 0.17085 0.83424 1.00000
  H7 H 0.16946 0.34246 0.16529 1.00000
  H8 H 0.83054 0.65754 0.83471 1.00000
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