LiDy(MgH3)3

Alexandria ALEX

Alex-ID: agm090125263 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiDy(MgH3)3

Alex-ID

agm090125263

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

277.69

Å³

Cell a

6.0729

Cell b

6.0447

Cell c

8.1200

α angle

87.03

β angle

99.24

γ angle

109.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiDy(MgH3)3

2.00 · 7.1%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0881

eV/atom

Formation energy

-0.3329

eV/atom

Corrected total energy

-90.2395

Raw total energy

-90.2395

Electronic Structure

Indirect band gap

1.4567

Direct band gap

1.6296

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D9_105_spg1

Decomposition

DyH3 LiH Mg MgH2

Computed at

2025-05-27 10:52:58

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: agm090125263).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm090125263
data_agm090125263
_cell_length_a     6.07293
_cell_length_b     6.04468
_cell_length_c     8.12002
_cell_angle_alpha  87.03188
_cell_angle_beta   99.23620
_cell_angle_gamma  109.29326
_cell_volume       277.68949
_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
  Li1 Li 0.00258 0.03806 0.06277 1.00000
  Li2 Li 0.77586 0.81034 0.39631 1.00000
  Dy1 Dy 0.37737 0.63607 0.96711 1.00000
  Dy2 Dy 0.28449 0.78362 0.52003 1.00000
  Mg1 Mg 0.07621 0.23363 0.67856 1.00000
  Mg2 Mg 0.58922 0.14716 0.81480 1.00000
  Mg3 Mg 0.79792 0.69247 0.75490 1.00000
  Mg4 Mg 0.55618 0.07442 0.20923 1.00000
  Mg5 Mg 0.88905 0.54726 0.15369 1.00000
  Mg6 Mg 0.35739 0.34808 0.38429 1.00000
  H1 H 0.70824 0.79985 0.14137 1.00000
  H2 H 0.56145 0.61622 0.51163 1.00000
  H3 H 0.04222 0.71265 0.97605 1.00000
  H4 H 0.60881 0.00956 0.43613 1.00000
  H5 H 0.55032 0.38764 0.21435 1.00000
  H6 H 0.95591 0.65049 0.37134 1.00000
  H7 H 0.15893 0.25912 0.91939 1.00000
  H8 H 0.98415 0.91135 0.59177 1.00000
  H9 H 0.41547 0.99408 0.00214 1.00000
  H10 H 0.11054 0.39385 0.47106 1.00000
  H11 H 0.63135 0.44977 0.92893 1.00000
  H12 H 0.38207 0.16329 0.60178 1.00000
  H13 H 0.34835 0.53095 0.71862 1.00000
  H14 H 0.27386 0.84821 0.77426 1.00000
  H15 H 0.84642 0.39702 0.70545 1.00000
  H16 H 0.87314 0.23288 0.16153 1.00000
  H17 H 0.22238 0.03186 0.29501 1.00000
  H18 H 0.28678 0.63346 0.23753 1.00000

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