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CeMn(FeH4)2

Alexandria ALEX

Alex-ID: agm007433859 · Space group: P-1 (#2)

Basic Information

Formula
CeMn(FeH4)2
Alex-ID
agm007433859
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
93.78
ų
Cell a
4.3625
Å
Cell b
4.4090
Å
Cell c
4.9908
Å
α angle
99.97
°
β angle
89.91
°
γ angle
82.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMn(FeH4)2
Ce
1.00 · 8.3%
Mn
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.2127
eV/atom
Corrected total energy
-60.4994
eV
Raw total energy
-60.4994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
6.0350
Total magnetisation
5.2482
μB

Additional Information

Prototype ID

ABC2D8_44_spg2

Decomposition

MnH2 CeFeH5 FeH

Computed at

2024-05-14 01:26:25.244110

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: agm007433859).

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 agm007433859
data_agm007433859
_cell_length_a     4.36248
_cell_length_b     4.40897
_cell_length_c     4.99085
_cell_angle_alpha  99.97106
_cell_angle_beta   89.91427
_cell_angle_gamma  82.83779
_cell_volume       93.78047
_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
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.53886 0.75499 0.11736 1.00000
  Fe2 Fe 0.46114 0.24501 0.88264 1.00000
  H1 H 0.77554 0.39494 0.02971 1.00000
  H2 H 0.17623 0.06036 0.71022 1.00000
  H3 H 0.31721 0.12195 0.17138 1.00000
  H4 H 0.22446 0.60506 0.97029 1.00000
  H5 H 0.82377 0.93964 0.28978 1.00000
  H6 H 0.68279 0.87805 0.82862 1.00000
  H7 H 0.47668 0.66291 0.40595 1.00000
  H8 H 0.52332 0.33709 0.59405 1.00000
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