NaCa9TiMn9(SiO3)20

Alexandria ALEX

Alex-ID: agm010346364 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

NaCa9TiMn9(SiO3)20

Alex-ID

agm010346364

Elements

Sites

100

Space group

C2 (#5)

Crystal system

monoclinic

Volume

1,191.32

Å³

Cell a

6.8101

Cell b

6.8101

Cell c

25.9404

α angle

85.37

β angle

85.37

γ angle

85.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaCa9TiMn9(SiO3)20

1.00 · 1.0%

9.00 · 9.0%

1.00 · 1.0%

9.00 · 9.0%

20.00 · 20.0%

60.00 · 60.0%

Energy & Stability

Energy above hull

0.0429

eV/atom

Formation energy

-3.0843

eV/atom

Corrected total energy

-824.1376

Raw total energy

-766.8726

Electronic Structure

Indirect band gap

0.2368

Direct band gap

0.2420

DOS at Fermi level

3.9346

Total magnetisation

-20.0000

μB

Additional Information

Prototype ID

ABC9D9E20F60_0_spg5

Decomposition

CaSiO3 CaMn4(SiO3)5 Na2Ti2Si2O9 Mn SiO2

Computed at

2024-09-04 08:20:47.614535

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: agm010346364).

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 agm010346364
data_agm010346364
_cell_length_a     6.81011
_cell_length_b     6.81011
_cell_length_c     25.94044
_cell_angle_alpha  85.37380
_cell_angle_beta   85.37380
_cell_angle_gamma  85.02340
_cell_volume       1191.32361
_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 0.24610 0.75390 0.50000 1.00000
  Ca1 Ca 0.54704 0.24892 0.60038 1.00000
  Ca2 Ca 0.04981 0.55075 0.69924 1.00000
  Ca3 Ca 0.34978 0.04884 0.80038 1.00000
  Ca4 Ca 0.84198 0.34511 0.90190 1.00000
  Ca5 Ca 0.15079 0.84921 0.00000 1.00000
  Ca6 Ca 0.65489 0.15802 0.09810 1.00000
  Ca7 Ca 0.95116 0.65022 0.19962 1.00000
  Ca8 Ca 0.44925 0.95019 0.30076 1.00000
  Ca9 Ca 0.75108 0.45296 0.39962 1.00000
  Ti1 Ti 0.85457 0.14543 0.50000 1.00000
  Mn1 Mn 0.95245 0.85278 0.59817 1.00000
  Mn2 Mn 0.65445 0.94417 0.69961 1.00000
  Mn3 Mn 0.74524 0.65222 0.80032 1.00000
  Mn4 Mn 0.45593 0.74254 0.90041 1.00000
  Mn5 Mn 0.54224 0.45776 0.00000 1.00000
  Mn6 Mn 0.25746 0.54407 0.09959 1.00000
  Mn7 Mn 0.34778 0.25476 0.19968 1.00000
  Mn8 Mn 0.05583 0.34555 0.30039 1.00000
  Mn9 Mn 0.14722 0.04755 0.40183 1.00000
  Si1 Si 0.46792 0.75470 0.60152 1.00000
  Si2 Si 0.05209 0.33098 0.59702 1.00000
  Si3 Si 0.55148 0.46922 0.70157 1.00000
  Si4 Si 0.12903 0.04677 0.69812 1.00000
  Si5 Si 0.26907 0.55027 0.80190 1.00000
  Si6 Si 0.84694 0.12947 0.79837 1.00000
  Si7 Si 0.34963 0.26799 0.90274 1.00000
  Si8 Si 0.93180 0.84514 0.89809 1.00000
  Si9 Si 0.06716 0.35253 0.00220 1.00000
  Si10 Si 0.64747 0.93284 0.99780 1.00000
  Si11 Si 0.15486 0.06820 0.10191 1.00000
  Si12 Si 0.73201 0.65037 0.09726 1.00000
  Si13 Si 0.87053 0.15306 0.20163 1.00000
  Si14 Si 0.44973 0.73093 0.19810 1.00000
  Si15 Si 0.95323 0.87097 0.30188 1.00000
  Si16 Si 0.53078 0.44852 0.29843 1.00000
  Si17 Si 0.66902 0.94791 0.40298 1.00000
  Si18 Si 0.24530 0.53208 0.39848 1.00000
  Si19 Si 0.74743 0.66767 0.50261 1.00000
  Si20 Si 0.33233 0.25257 0.49739 1.00000
  O1 O 0.57347 0.63083 0.55065 1.00000
  O2 O 0.26098 0.85619 0.58455 1.00000
  O3 O 0.62170 0.90403 0.61846 1.00000
  O4 O 0.89876 0.18578 0.57715 1.00000
  O5 O 0.95689 0.54140 0.61381 1.00000
  O6 O 0.43295 0.57248 0.64943 1.00000
  O7 O 0.15808 0.23050 0.65109 1.00000
  O8 O 0.64546 0.25977 0.68295 1.00000
  O9 O 0.70454 0.61625 0.71902 1.00000
  O10 O 0.98090 0.89536 0.68045 1.00000
  O11 O 0.34023 0.95625 0.71590 1.00000
  O12 O 0.37098 0.43352 0.74916 1.00000
  O13 O 0.02820 0.16322 0.75098 1.00000
  O14 O 0.05910 0.64281 0.78362 1.00000
  O15 O 0.41707 0.70280 0.81922 1.00000
  O16 O 0.69491 0.98111 0.78101 1.00000
  O17 O 0.75341 0.33856 0.81704 1.00000
  O18 O 0.23759 0.36815 0.84921 1.00000
  O19 O 0.96511 0.02656 0.85073 1.00000
  O20 O 0.44450 0.05772 0.88517 1.00000
  O21 O 0.49980 0.41693 0.92100 1.00000
  O22 O 0.78296 0.69247 0.88135 1.00000
  O23 O 0.14154 0.75282 0.91644 1.00000
  O24 O 0.16391 0.23553 0.94907 1.00000
  O25 O 0.82968 0.96411 0.95047 1.00000
  O26 O 0.85460 0.44570 0.98565 1.00000
  O27 O 0.22181 0.50161 0.01820 1.00000
  O28 O 0.49839 0.77819 0.98180 1.00000
  O29 O 0.55430 0.14540 0.01435 1.00000
  O30 O 0.03589 0.17032 0.04953 1.00000
  O31 O 0.76447 0.83609 0.05093 1.00000
  O32 O 0.24718 0.85846 0.08356 1.00000
  O33 O 0.30753 0.21704 0.11865 1.00000
  O34 O 0.58307 0.50020 0.07900 1.00000
  O35 O 0.94228 0.55550 0.11483 1.00000
  O36 O 0.97344 0.03489 0.14927 1.00000
  O37 O 0.63185 0.76241 0.15079 1.00000
  O38 O 0.66144 0.24659 0.18296 1.00000
  O39 O 0.01889 0.30509 0.21899 1.00000
  O40 O 0.29720 0.58293 0.18078 1.00000
  O41 O 0.35719 0.94090 0.21638 1.00000
  O42 O 0.83678 0.97180 0.24902 1.00000
  O43 O 0.56648 0.62902 0.25084 1.00000
  O44 O 0.04375 0.65977 0.28410 1.00000
  O45 O 0.10464 0.01910 0.31955 1.00000
  O46 O 0.38375 0.29546 0.28098 1.00000
  O47 O 0.74023 0.35454 0.31705 1.00000
  O48 O 0.76950 0.84192 0.34891 1.00000
  O49 O 0.42752 0.56705 0.35057 1.00000
  O50 O 0.45860 0.04311 0.38619 1.00000
  O51 O 0.81422 0.10124 0.42285 1.00000
  O52 O 0.09597 0.37830 0.38154 1.00000
  O53 O 0.14381 0.73902 0.41545 1.00000
  O54 O 0.64450 0.75643 0.44735 1.00000
  O55 O 0.36917 0.42653 0.44935 1.00000
  O56 O 0.83989 0.44836 0.48746 1.00000
  O57 O 0.88666 0.83578 0.51705 1.00000
  O58 O 0.16422 0.11334 0.48295 1.00000
  O59 O 0.55164 0.16011 0.51254 1.00000
  O60 O 0.24357 0.35550 0.55265 1.00000

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