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Y8MnH4

Alexandria ALEX

Alex-ID: agm097620904 · Space group: Pm (#6)

Basic Information

Formula
Y8MnH4
Alex-ID
agm097620904
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
276.82
ų
Cell a
3.5457
Å
Cell b
9.5274
Å
Cell c
9.3858
Å
α angle
60.82
°
β angle
90.01
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8MnH4
Y
8.00 · 61.5%
Mn
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1822
eV/atom
Formation energy
-0.1864
eV/atom
Corrected total energy
-76.2560
eV
Raw total energy
-76.2560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
9.7275
Total magnetisation
1.6380
μB

Additional Information

Prototype ID

AB4C8_1792_spg6

Decomposition

Y Mn YH2

Computed at

2025-06-15 15:50:40

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: agm097620904).

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 agm097620904
data_agm097620904
_cell_length_a     3.54570
_cell_length_b     9.52742
_cell_length_c     9.38577
_cell_angle_alpha  60.81646
_cell_angle_beta   90.00657
_cell_angle_gamma  89.97304
_cell_volume       276.81656
_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 0.76935 0.01262 0.26855 1.00000
  Y2 Y 0.76816 0.71135 0.99683 1.00000
  Y3 Y 0.76917 0.66050 0.65368 1.00000
  Y4 Y 0.76920 0.28461 0.68177 1.00000
  Y5 Y 0.26883 0.65547 0.34386 1.00000
  Y6 Y 0.26935 0.32667 0.31336 1.00000
  Y7 Y 0.27028 0.34570 0.95778 1.00000
  Y8 Y 0.26888 0.97988 0.64042 1.00000
  Mn1 Mn 0.26627 0.99328 0.98329 1.00000
  H1 H 0.77229 0.17795 0.97074 1.00000
  H2 H 0.76974 0.28779 0.16514 1.00000
  H3 H 0.26921 0.48271 0.65894 1.00000
  H4 H 0.26928 0.08147 0.36565 1.00000
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