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LaMn2AgH8

Alexandria ALEX

Alex-ID: agm007407991 · Space group: R-3 (#148)

Basic Information

Formula
LaMn2AgH8
Alex-ID
agm007407991
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
109.99
ų
Cell a
4.7844
Å
Cell b
4.7835
Å
Cell c
6.2000
Å
α angle
67.31
°
β angle
67.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMn2AgH8
La
1.00 · 8.3%
Mn
2.00 · 16.7%
Ag
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
-0.1857
eV/atom
Corrected total energy
-54.2645
eV
Raw total energy
-54.2645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
3.7846
Total magnetisation
3.9333
μB

Additional Information

Prototype ID

ABC2D8_1186_spg1

Decomposition

La(MnH4)2 Ag

Computed at

2024-02-07 14:51:30

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: agm007407991).

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 agm007407991
data_agm007407991
_cell_length_a     4.78443
_cell_length_b     4.78353
_cell_length_c     6.19997
_cell_angle_alpha  67.31374
_cell_angle_beta   67.24673
_cell_angle_gamma  59.99873
_cell_volume       109.98629
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.30981 0.30986 0.07033 1.00000
  Mn2 Mn 0.69019 0.69014 0.92967 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.20607 0.20785 0.37914 1.00000
  H2 H 0.58299 0.37328 0.14187 1.00000
  H3 H 0.79393 0.79215 0.62086 1.00000
  H4 H 0.90193 0.58340 0.14174 1.00000
  H5 H 0.09807 0.41660 0.85826 1.00000
  H6 H 0.37299 0.90188 0.14216 1.00000
  H7 H 0.62701 0.09812 0.85784 1.00000
  H8 H 0.41701 0.62672 0.85813 1.00000
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