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BaMg(CrH4)2

Alexandria ALEX

Alex-ID: agm007467527 · Space group: C2 (#5)

Basic Information

Formula
BaMg(CrH4)2
Alex-ID
agm007467527
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
128.11
ų
Cell a
4.8589
Å
Cell b
4.8589
Å
Cell c
6.9034
Å
α angle
68.46
°
β angle
68.46
°
γ angle
60.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg(CrH4)2
Ba
1.00 · 8.3%
Mg
1.00 · 8.3%
Cr
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
-0.1739
eV/atom
Corrected total energy
-50.7693
eV
Raw total energy
-50.7693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
1.3293
Total magnetisation
5.9513
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

Mg2CrH8 BaCrH5 Ba6Mg7H26 CrH

Computed at

2024-02-09 01:42:52

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: agm007467527).

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 agm007467527
data_agm007467527
_cell_length_a     4.85890
_cell_length_b     4.85890
_cell_length_c     6.90345
_cell_angle_alpha  68.46157
_cell_angle_beta   68.46157
_cell_angle_gamma  60.23588
_cell_volume       128.10638
_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
  Ba1 Ba 0.47139 0.52861 0.50000 1.00000
  Mg1 Mg 0.96985 0.03015 0.00000 1.00000
  Cr1 Cr 0.65945 0.75560 0.87325 1.00000
  Cr2 Cr 0.24440 0.34055 0.12675 1.00000
  H1 H 0.05462 0.09697 0.28372 1.00000
  H2 H 0.41384 0.15689 0.90821 1.00000
  H3 H 0.90303 0.94538 0.71628 1.00000
  H4 H 0.84311 0.58616 0.09179 1.00000
  H5 H 0.87633 0.43522 0.75710 1.00000
  H6 H 0.06278 0.56847 0.30819 1.00000
  H7 H 0.43153 0.93722 0.69181 1.00000
  H8 H 0.56478 0.12367 0.24290 1.00000
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