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LaMn(H4Rh)2

Alexandria ALEX

Alex-ID: agm007270004 · Space group: P-1 (#2)

Basic Information

Formula
LaMn(H4Rh)2
Alex-ID
agm007270004
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.86
ų
Cell a
4.6012
Å
Cell b
5.4890
Å
Cell c
4.6562
Å
α angle
86.10
°
β angle
85.50
°
γ angle
81.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMn(H4Rh)2
La
1.00 · 8.3%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-0.2962
eV/atom
Corrected total energy
-58.2716
eV
Raw total energy
-58.2716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
3.3022
Total magnetisation
3.9799
μB

Additional Information

Prototype ID

ABC2D8_1124_spg12

Decomposition

MnH2 MnH3Rh2 Mn4H3 LaH6Rh

Computed at

2024-02-09 09:42:19

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: agm007270004).

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 agm007270004
data_agm007270004
_cell_length_a     4.60116
_cell_length_b     5.48899
_cell_length_c     4.65618
_cell_angle_alpha  86.09662
_cell_angle_beta   85.49767
_cell_angle_gamma  81.85949
_cell_volume       115.85774
_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 0.50000 0.00000 0.00000 1.00000
  H1 H 0.26837 0.15849 0.72144 1.00000
  H2 H 0.40064 0.69569 0.94135 1.00000
  H3 H 0.94372 0.56348 0.78003 1.00000
  H4 H 0.73163 0.84151 0.27856 1.00000
  H5 H 0.59936 0.30431 0.05865 1.00000
  H6 H 0.05628 0.43652 0.21997 1.00000
  H7 H 0.18726 0.92437 0.28592 1.00000
  H8 H 0.81274 0.07563 0.71408 1.00000
  Rh1 Rh 0.04400 0.74219 0.07386 1.00000
  Rh2 Rh 0.95600 0.25781 0.92614 1.00000
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