NaSr9Mg9Sc(GeO3)20

Alexandria ALEX

Alex-ID: agm010359331 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

NaSr9Mg9Sc(GeO3)20

Alex-ID

agm010359331

Elements

Sites

100

Space group

C2 (#5)

Crystal system

monoclinic

Volume

1,299.34

Å³

Cell a

6.9780

Cell b

6.9780

Cell c

26.9662

α angle

85.58

β angle

85.58

γ angle

84.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSr9Mg9Sc(GeO3)20

1.00 · 1.0%

9.00 · 9.0%

1.00 · 1.0%

20.00 · 20.0%

60.00 · 60.0%

Energy & Stability

Energy above hull

0.0022

eV/atom

Formation energy

-2.6620

eV/atom

Corrected total energy

-693.2422

Raw total energy

-651.1048

Electronic Structure

Indirect band gap

3.1403

Direct band gap

3.1782

DOS at Fermi level

0.0000

Total magnetisation

0.2291

μB

Additional Information

Prototype ID

ABC9D9E20F60_0_spg5

Decomposition

NaSrMgSc(GeO3)4 SrMg(GeO3)2

Computed at

2024-08-24 23:58:00.160748

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: agm010359331).

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 agm010359331
data_agm010359331
_cell_length_a     6.97797
_cell_length_b     6.97797
_cell_length_c     26.96624
_cell_angle_alpha  85.58243
_cell_angle_beta   85.58243
_cell_angle_gamma  84.23623
_cell_volume       1299.33945
_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
  Na1 Na 0.24746 0.75254 0.50000 1.00000
  Sr1 Sr 0.53733 0.25705 0.60202 1.00000
  Sr2 Sr 0.05673 0.54092 0.70105 1.00000
  Sr3 Sr 0.34232 0.05749 0.80020 1.00000
  Sr4 Sr 0.85768 0.34193 0.90006 1.00000
  Sr5 Sr 0.14236 0.85764 0.00000 1.00000
  Sr6 Sr 0.65807 0.14232 0.09994 1.00000
  Sr7 Sr 0.94251 0.65768 0.19980 1.00000
  Sr8 Sr 0.45908 0.94327 0.29895 1.00000
  Sr9 Sr 0.74295 0.46267 0.39798 1.00000
  Mg1 Mg 0.94548 0.85233 0.60009 1.00000
  Mg2 Mg 0.65917 0.93755 0.69980 1.00000
  Mg3 Mg 0.73863 0.65967 0.80024 1.00000
  Mg4 Mg 0.46002 0.73946 0.90015 1.00000
  Mg5 Mg 0.54008 0.45992 0.00000 1.00000
  Mg6 Mg 0.26054 0.53998 0.09985 1.00000
  Mg7 Mg 0.34033 0.26137 0.19976 1.00000
  Mg8 Mg 0.06245 0.34083 0.30020 1.00000
  Mg9 Mg 0.14767 0.05452 0.39991 1.00000
  Sc1 Sc 0.86056 0.13944 0.50000 1.00000
  Ge1 Ge 0.46160 0.75836 0.60674 1.00000
  Ge2 Ge 0.04551 0.33618 0.59302 1.00000
  Ge3 Ge 0.55666 0.46514 0.70791 1.00000
  Ge4 Ge 0.13525 0.03843 0.69250 1.00000
  Ge5 Ge 0.26382 0.55834 0.80834 1.00000
  Ge6 Ge 0.84062 0.13477 0.79214 1.00000
  Ge7 Ge 0.35855 0.26392 0.90820 1.00000
  Ge8 Ge 0.93548 0.84097 0.89202 1.00000
  Ge9 Ge 0.06442 0.35849 0.00807 1.00000
  Ge10 Ge 0.64151 0.93558 0.99193 1.00000
  Ge11 Ge 0.15903 0.06452 0.10798 1.00000
  Ge12 Ge 0.73608 0.64145 0.09180 1.00000
  Ge13 Ge 0.86523 0.15938 0.20786 1.00000
  Ge14 Ge 0.44166 0.73618 0.19166 1.00000
  Ge15 Ge 0.96157 0.86475 0.30750 1.00000
  Ge16 Ge 0.53486 0.44334 0.29209 1.00000
  Ge17 Ge 0.66382 0.95449 0.40698 1.00000
  Ge18 Ge 0.24164 0.53840 0.39326 1.00000
  Ge19 Ge 0.75133 0.66474 0.50800 1.00000
  Ge20 Ge 0.33526 0.24867 0.49200 1.00000
  O1 O 0.56274 0.61448 0.55483 1.00000
  O2 O 0.24316 0.86643 0.58817 1.00000
  O3 O 0.63605 0.90089 0.62359 1.00000
  O4 O 0.89813 0.16453 0.57644 1.00000
  O5 O 0.93826 0.55373 0.61268 1.00000
  O6 O 0.41891 0.56172 0.65413 1.00000
  O7 O 0.17898 0.23787 0.64680 1.00000
  O8 O 0.65998 0.24428 0.68844 1.00000
  O9 O 0.70187 0.63586 0.72441 1.00000
  O10 O 0.96260 0.89587 0.67586 1.00000
  O11 O 0.35523 0.93662 0.71233 1.00000
  O12 O 0.36025 0.42103 0.75441 1.00000
  O13 O 0.03821 0.17756 0.74599 1.00000
  O14 O 0.04363 0.66144 0.78863 1.00000
  O15 O 0.43610 0.70240 0.82448 1.00000
  O16 O 0.69673 0.96269 0.77578 1.00000
  O17 O 0.73786 0.35489 0.81191 1.00000
  O18 O 0.22069 0.36061 0.85439 1.00000
  O19 O 0.97877 0.03836 0.84589 1.00000
  O20 O 0.46175 0.04404 0.88835 1.00000
  O21 O 0.50274 0.43613 0.92433 1.00000
  O22 O 0.76309 0.69686 0.87592 1.00000
  O23 O 0.15534 0.73770 0.91186 1.00000
  O24 O 0.16111 0.22045 0.95431 1.00000
  O25 O 0.83887 0.97903 0.94579 1.00000
  O26 O 0.84457 0.46172 0.98821 1.00000
  O27 O 0.23670 0.50270 0.02418 1.00000
  O28 O 0.49730 0.76330 0.97582 1.00000
  O29 O 0.53828 0.15543 0.01179 1.00000
  O30 O 0.02097 0.16113 0.05421 1.00000
  O31 O 0.77955 0.83889 0.04569 1.00000
  O32 O 0.26230 0.84466 0.08814 1.00000
  O33 O 0.30314 0.23691 0.12408 1.00000
  O34 O 0.56387 0.49726 0.07567 1.00000
  O35 O 0.95596 0.53825 0.11165 1.00000
  O36 O 0.96164 0.02123 0.15411 1.00000
  O37 O 0.63939 0.77931 0.14561 1.00000
  O38 O 0.64511 0.26214 0.18809 1.00000
  O39 O 0.03731 0.30327 0.22422 1.00000
  O40 O 0.29760 0.56390 0.17552 1.00000
  O41 O 0.33856 0.95637 0.21137 1.00000
  O42 O 0.82244 0.96179 0.25401 1.00000
  O43 O 0.57897 0.63975 0.24559 1.00000
  O44 O 0.06338 0.64477 0.28767 1.00000
  O45 O 0.10413 0.03740 0.32414 1.00000
  O46 O 0.36414 0.29813 0.27559 1.00000
  O47 O 0.75572 0.34002 0.31156 1.00000
  O48 O 0.76213 0.82102 0.35320 1.00000
  O49 O 0.43828 0.58109 0.34587 1.00000
  O50 O 0.44627 0.06174 0.38732 1.00000
  O51 O 0.83547 0.10187 0.42356 1.00000
  O52 O 0.09911 0.36395 0.37641 1.00000
  O53 O 0.13357 0.75684 0.41183 1.00000
  O54 O 0.62577 0.75836 0.45298 1.00000
  O55 O 0.38552 0.43726 0.44517 1.00000
  O56 O 0.85539 0.44051 0.48895 1.00000
  O57 O 0.89693 0.83686 0.52435 1.00000
  O58 O 0.16314 0.10307 0.47565 1.00000
  O59 O 0.55949 0.14461 0.51105 1.00000
  O60 O 0.24164 0.37423 0.54702 1.00000

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