Y2Mg(ZnH4)2

Alexandria ALEX

Alex-ID: agm006485451 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Y2Mg(ZnH4)2

Alex-ID

agm006485451

Elements

Sites

104

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,107.34

Å³

Cell a

7.6626

Cell b

11.6377

Cell c

12.5791

α angle

99.19

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y2Mg(ZnH4)2

16.00 · 15.4%

8.00 · 7.7%

16.00 · 15.4%

64.00 · 61.5%

Energy & Stability

Energy above hull

0.1556

eV/atom

Formation energy

-0.3455

eV/atom

Corrected total energy

-379.8948

Raw total energy

-379.8948

Electronic Structure

Indirect band gap

0.0929

Direct band gap

0.1555

DOS at Fermi level

4.6803

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D8_389_spg14

Decomposition

YH3 MgH2 Zn

Computed at

2025-05-29 01:24:09

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: agm006485451).

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 agm006485451
data_agm006485451
_cell_length_a     7.66265
_cell_length_b     11.63770
_cell_length_c     12.57911
_cell_angle_alpha  99.19427
_cell_angle_beta   90.00177
_cell_angle_gamma  89.99735
_cell_volume       1107.33759
_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
  Y1 Y 0.84799 0.38828 0.41639 1.00000
  Y2 Y 0.66190 0.89432 0.42303 1.00000
  Y3 Y 0.31637 0.32057 0.34936 1.00000
  Y4 Y 0.19787 0.82302 0.34980 1.00000
  Y5 Y 0.69786 0.17696 0.15015 1.00000
  Y6 Y 0.81647 0.67941 0.15062 1.00000
  Y7 Y 0.16201 0.10575 0.07714 1.00000
  Y8 Y 0.34814 0.61177 0.08358 1.00000
  Y9 Y 0.65203 0.38823 0.91638 1.00000
  Y10 Y 0.83799 0.89426 0.92295 1.00000
  Y11 Y 0.18368 0.32051 0.84934 1.00000
  Y12 Y 0.30206 0.82301 0.84986 1.00000
  Y13 Y 0.80214 0.17695 0.65012 1.00000
  Y14 Y 0.68352 0.67949 0.65062 1.00000
  Y15 Y 0.33792 0.10582 0.57717 1.00000
  Y16 Y 0.15184 0.61184 0.58359 1.00000
  Mg1 Mg 0.98117 0.10045 0.38745 1.00000
  Mg2 Mg 0.46003 0.61628 0.42387 1.00000
  Mg3 Mg 0.96021 0.38371 0.07610 1.00000
  Mg4 Mg 0.48106 0.89968 0.11240 1.00000
  Mg5 Mg 0.51877 0.10039 0.88757 1.00000
  Mg6 Mg 0.03993 0.61623 0.92388 1.00000
  Mg7 Mg 0.53993 0.38373 0.57613 1.00000
  Mg8 Mg 0.01881 0.89973 0.61228 1.00000
  Zn1 Zn 0.62612 0.14344 0.40300 1.00000
  Zn2 Zn 0.82664 0.64283 0.38484 1.00000
  Zn3 Zn 0.36917 0.05738 0.29263 1.00000
  Zn4 Zn 0.14730 0.50660 0.23891 1.00000
  Zn5 Zn 0.64729 0.49353 0.26106 1.00000
  Zn6 Zn 0.86913 0.94257 0.20748 1.00000
  Zn7 Zn 0.32671 0.35730 0.11510 1.00000
  Zn8 Zn 0.12604 0.85657 0.09704 1.00000
  Zn9 Zn 0.87386 0.14345 0.90299 1.00000
  Zn10 Zn 0.67340 0.64274 0.88486 1.00000
  Zn11 Zn 0.13073 0.05734 0.79263 1.00000
  Zn12 Zn 0.35279 0.50659 0.73892 1.00000
  Zn13 Zn 0.85279 0.49349 0.76106 1.00000
  Zn14 Zn 0.63072 0.94263 0.70745 1.00000
  Zn15 Zn 0.17340 0.35739 0.61508 1.00000
  Zn16 Zn 0.37378 0.85663 0.59708 1.00000
  H1 H 0.05797 0.25901 0.39158 1.00000
  H2 H 0.66362 0.51227 0.51791 1.00000
  H3 H 0.21166 0.68366 0.44383 1.00000
  H4 H 0.21414 0.02789 0.39693 1.00000
  H5 H 0.56975 0.32618 0.42405 1.00000
  H6 H 0.96468 0.88699 0.45006 1.00000
  H7 H 0.93941 0.57274 0.46812 1.00000
  H8 H 0.30142 0.27041 0.51648 1.00000
  H9 H 0.44446 0.47690 0.31145 1.00000
  H10 H 0.77679 0.21336 0.32811 1.00000
  H11 H 0.95598 0.71685 0.30582 1.00000
  H12 H 0.21751 0.16984 0.24430 1.00000
  H13 H 0.75346 0.36412 0.24335 1.00000
  H14 H 0.09556 0.44328 0.34343 1.00000
  H15 H 0.45976 0.76191 0.37224 1.00000
  H16 H 0.43839 0.91485 0.30344 1.00000
  H17 H 0.93836 0.08514 0.19658 1.00000
  H18 H 0.95985 0.23818 0.12791 1.00000
  H19 H 0.59570 0.55673 0.15646 1.00000
  H20 H 0.25387 0.63590 0.25666 1.00000
  H21 H 0.71808 0.83005 0.25604 1.00000
  H22 H 0.45534 0.28271 0.19393 1.00000
  H23 H 0.27681 0.78670 0.17186 1.00000
  H24 H 0.94440 0.52304 0.18850 1.00000
  H25 H 0.80141 0.72963 0.98353 1.00000
  H26 H 0.43971 0.42733 0.03193 1.00000
  H27 H 0.46490 0.11283 0.04981 1.00000
  H28 H 0.06986 0.67377 0.07596 1.00000
  H29 H 0.71422 0.97205 0.10310 1.00000
  H30 H 0.71183 0.31632 0.05609 1.00000
  H31 H 0.16379 0.48771 0.98201 1.00000
  H32 H 0.55802 0.74118 0.10863 1.00000
  H33 H 0.44207 0.25895 0.89155 1.00000
  H34 H 0.83641 0.51222 0.01791 1.00000
  H35 H 0.28831 0.68360 0.94383 1.00000
  H36 H 0.28575 0.02788 0.89703 1.00000
  H37 H 0.93028 0.32612 0.92399 1.00000
  H38 H 0.53510 0.88709 0.95019 1.00000
  H39 H 0.56058 0.57270 0.96812 1.00000
  H40 H 0.19863 0.27035 0.01649 1.00000
  H41 H 0.05573 0.47690 0.81136 1.00000
  H42 H 0.72313 0.21331 0.82807 1.00000
  H43 H 0.54443 0.71715 0.80601 1.00000
  H44 H 0.28254 0.16968 0.74440 1.00000
  H45 H 0.74668 0.36407 0.74332 1.00000
  H46 H 0.40442 0.44322 0.84343 1.00000
  H47 H 0.04012 0.76178 0.87212 1.00000
  H48 H 0.06157 0.91482 0.80353 1.00000
  H49 H 0.56163 0.08517 0.69653 1.00000
  H50 H 0.54013 0.23824 0.62797 1.00000
  H51 H 0.90428 0.55685 0.65654 1.00000
  H52 H 0.24641 0.63593 0.75662 1.00000
  H53 H 0.78213 0.83021 0.75585 1.00000
  H54 H 0.04496 0.28252 0.69377 1.00000
  H55 H 0.22310 0.78674 0.67192 1.00000
  H56 H 0.55571 0.52308 0.68856 1.00000
  H57 H 0.69852 0.72965 0.48351 1.00000
  H58 H 0.06020 0.42743 0.53203 1.00000
  H59 H 0.03501 0.11266 0.54973 1.00000
  H60 H 0.43012 0.67381 0.57595 1.00000
  H61 H 0.78565 0.97207 0.60301 1.00000
  H62 H 0.78815 0.31633 0.55610 1.00000
  H63 H 0.33607 0.48780 0.48199 1.00000
  H64 H 0.94190 0.74123 0.60855 1.00000

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