Er2Mg3H48(NO5)12

Alexandria ALEX

Alex-ID: agm006279781 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

Er2Mg3H48(NO5)12

Alex-ID

agm006279781

Elements

Sites

125

Space group

R-3 (#148)

Crystal system

trigonal

Volume

1,232.77

Å³

Cell a

11.2783

Cell b

11.2805

Cell c

12.9478

α angle

89.99

β angle

115.84

γ angle

120.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er2Mg3H48(NO5)12

2.00 · 1.6%

3.00 · 2.4%

48.00 · 38.4%

12.00 · 9.6%

60.00 · 48.0%

Energy & Stability

Energy above hull

0.0055

eV/atom

Formation energy

-1.4290

eV/atom

Corrected total energy

-740.9614

Raw total energy

-698.8240

Electronic Structure

Indirect band gap

3.7385

Direct band gap

3.7389

DOS at Fermi level

0.0000

Total magnetisation

-0.0003

μB

Additional Information

Prototype ID

A2B3C12D48E60_0_spg148

Decomposition

MgH8(NO5)2 ErH12(NO5)3

Computed at

2024-12-16 12:19:56.207319

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: agm006279781).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006279781
data_agm006279781
_cell_length_a     11.27825
_cell_length_b     11.28047
_cell_length_c     12.94777
_cell_angle_alpha  89.98762
_cell_angle_beta   115.83572
_cell_angle_gamma  120.00750
_cell_volume       1232.77362
_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
  Er1 Er 0.49849 0.74926 0.24776 1.00000
  Er2 Er 0.50151 0.25074 0.75224 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.13888 0.56938 0.70805 1.00000
  Mg3 Mg 0.86112 0.43062 0.29195 1.00000
  H1 H 0.96604 0.82979 0.81921 1.00000
  H2 H 0.98972 0.13669 0.81950 1.00000
  H3 H 0.68298 0.85324 0.81917 1.00000
  H4 H 0.03396 0.17021 0.18079 1.00000
  H5 H 0.01028 0.86331 0.18050 1.00000
  H6 H 0.31702 0.14676 0.18083 1.00000
  H7 H 0.97840 0.76058 0.92824 1.00000
  H8 H 0.16802 0.21815 0.92854 1.00000
  H9 H 0.71038 0.95002 0.92809 1.00000
  H10 H 0.02160 0.23942 0.07176 1.00000
  H11 H 0.83198 0.78185 0.07146 1.00000
  H12 H 0.28962 0.04998 0.07191 1.00000
  H13 H 0.37501 0.85068 0.81810 1.00000
  H14 H 0.96759 0.52422 0.81813 1.00000
  H15 H 0.29391 0.44317 0.81809 1.00000
  H16 H 0.62499 0.14932 0.18190 1.00000
  H17 H 0.03241 0.47578 0.18187 1.00000
  H18 H 0.70609 0.55683 0.18191 1.00000
  H19 H 0.42682 0.75958 0.89730 1.00000
  H20 H 0.13794 0.66716 0.89725 1.00000
  H21 H 0.23038 0.47082 0.89735 1.00000
  H22 H 0.57318 0.24042 0.10270 1.00000
  H23 H 0.86206 0.33284 0.10275 1.00000
  H24 H 0.76962 0.52918 0.10265 1.00000
  H25 H 0.06124 0.70459 0.53844 1.00000
  H26 H 0.83410 0.35702 0.53823 1.00000
  H27 H 0.18158 0.47710 0.53830 1.00000
  H28 H 0.93876 0.29541 0.46156 1.00000
  H29 H 0.16590 0.64298 0.46177 1.00000
  H30 H 0.81842 0.52290 0.46170 1.00000
  H31 H 0.02468 0.73880 0.63746 1.00000
  H32 H 0.89855 0.28595 0.63724 1.00000
  H33 H 0.35159 0.61269 0.63720 1.00000
  H34 H 0.97532 0.26120 0.36254 1.00000
  H35 H 0.10145 0.71405 0.36276 1.00000
  H36 H 0.64841 0.38731 0.36280 1.00000
  H37 H 0.05063 0.94186 0.68951 1.00000
  H38 H 0.74785 0.10915 0.68967 1.00000
  H39 H 0.58094 0.63895 0.68958 1.00000
  H40 H 0.94937 0.05814 0.31049 1.00000
  H41 H 0.25215 0.89085 0.31033 1.00000
  H42 H 0.41906 0.36105 0.31042 1.00000
  H43 H 0.87662 0.80780 0.60899 1.00000
  H44 H 0.80130 0.06901 0.60922 1.00000
  H45 H 0.54033 0.73234 0.60898 1.00000
  H46 H 0.12338 0.19220 0.39101 1.00000
  H47 H 0.19870 0.93099 0.39078 1.00000
  H48 H 0.45967 0.26766 0.39102 1.00000
  N1 N 0.42911 0.49619 0.09794 1.00000
  N2 N 0.60177 0.93288 0.09793 1.00000
  N3 N 0.16496 0.66884 0.09775 1.00000
  N4 N 0.57089 0.50381 0.90206 1.00000
  N5 N 0.39823 0.06712 0.90207 1.00000
  N6 N 0.83504 0.33116 0.90225 1.00000
  N7 N 0.83305 0.83625 0.39040 1.00000
  N8 N 0.55393 0.99664 0.39027 1.00000
  N9 N 0.39348 0.55730 0.39023 1.00000
  N10 N 0.16695 0.16375 0.60960 1.00000
  N11 N 0.44607 0.00336 0.60973 1.00000
  N12 N 0.60652 0.44270 0.60977 1.00000
  O1 O 0.32787 0.52905 0.06981 1.00000
  O2 O 0.54084 0.79882 0.06988 1.00000
  O3 O 0.27111 0.74198 0.06979 1.00000
  O4 O 0.67213 0.47095 0.93019 1.00000
  O5 O 0.45916 0.20118 0.93012 1.00000
  O6 O 0.72889 0.25802 0.93021 1.00000
  O7 O 0.39654 0.38515 0.04165 1.00000
  O8 O 0.65653 0.01136 0.04163 1.00000
  O9 O 0.03018 0.64517 0.04134 1.00000
  O10 O 0.60346 0.61485 0.95835 1.00000
  O11 O 0.34347 0.98864 0.95837 1.00000
  O12 O 0.96982 0.35483 0.95866 1.00000
  O13 O 0.56732 0.58548 0.18787 1.00000
  O14 O 0.60232 0.98177 0.18779 1.00000
  O15 O 0.20577 0.62045 0.18762 1.00000
  O16 O 0.43268 0.41452 0.81213 1.00000
  O17 O 0.39768 0.01823 0.81221 1.00000
  O18 O 0.79423 0.37955 0.81238 1.00000
  O19 O 0.73247 0.76034 0.42304 1.00000
  O20 O 0.66259 0.97211 0.42295 1.00000
  O21 O 0.45064 0.69047 0.42280 1.00000
  O22 O 0.26753 0.23966 0.57696 1.00000
  O23 O 0.33741 0.02789 0.57705 1.00000
  O24 O 0.54936 0.30953 0.57720 1.00000
  O25 O 0.96939 0.86446 0.44132 1.00000
  O26 O 0.57648 0.10466 0.44113 1.00000
  O27 O 0.33628 0.47189 0.44115 1.00000
  O28 O 0.03061 0.13554 0.55868 1.00000
  O29 O 0.42352 0.89534 0.55887 1.00000
  O30 O 0.66372 0.52811 0.55885 1.00000
  O31 O 0.78264 0.88151 0.30048 1.00000
  O32 O 0.41877 0.90094 0.30033 1.00000
  O33 O 0.39933 0.51783 0.30039 1.00000
  O34 O 0.21736 0.11849 0.69952 1.00000
  O35 O 0.58123 0.09906 0.69967 1.00000
  O36 O 0.60067 0.48217 0.69961 1.00000
  O37 O 0.95741 0.82912 0.89224 1.00000
  O38 O 0.06340 0.12865 0.89251 1.00000
  O39 O 0.76395 0.93493 0.89217 1.00000
  O40 O 0.04259 0.17088 0.10776 1.00000
  O41 O 0.93660 0.87135 0.10749 1.00000
  O42 O 0.23605 0.06507 0.10783 1.00000
  O43 O 0.35989 0.75616 0.81556 1.00000
  O44 O 0.05963 0.60354 0.81555 1.00000
  O45 O 0.21210 0.45595 0.81561 1.00000
  O46 O 0.64011 0.24384 0.18444 1.00000
  O47 O 0.94037 0.39646 0.18445 1.00000
  O48 O 0.78790 0.54405 0.18439 1.00000
  O49 O 0.23414 0.56318 0.60131 1.00000
  O50 O 0.03836 0.67100 0.60153 1.00000
  O51 O 0.93063 0.36743 0.60131 1.00000
  O52 O 0.76586 0.43682 0.39869 1.00000
  O53 O 0.96164 0.32900 0.39847 1.00000
  O54 O 0.06937 0.63257 0.39869 1.00000
  O55 O 0.97585 0.84228 0.68414 1.00000
  O56 O 0.84203 0.13392 0.68426 1.00000
  O57 O 0.55067 0.70828 0.68410 1.00000
  O58 O 0.02415 0.15772 0.31586 1.00000
  O59 O 0.15797 0.86608 0.31574 1.00000
  O60 O 0.44933 0.29172 0.31590 1.00000

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