Nd3SmTi4(GeO9)2

Alexandria ALEX

Alex-ID: agm010859596 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Nd3SmTi4(GeO9)2

Alex-ID

agm010859596

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

739.46

Å³

Cell a

11.7025

Cell b

4.9473

Cell c

12.8249

α angle

84.80

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd3SmTi4(GeO9)2

6.00 · 10.7%

2.00 · 3.6%

8.00 · 14.3%

4.00 · 7.1%

36.00 · 64.3%

Energy & Stability

Energy above hull

0.0003

eV/atom

Formation energy

-3.4074

eV/atom

Corrected total energy

-489.0189

Raw total energy

-463.7364

Electronic Structure

Indirect band gap

3.1507

Direct band gap

3.1865

DOS at Fermi level

0.0000

Total magnetisation

-0.0009

μB

Additional Information

Prototype ID

AB2C3D4E18_0_spg4

Decomposition

Sm2Ti2GeO9 Nd2Ti2GeO9

Computed at

2024-11-10 22:30:34.676878

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: agm010859596).

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 agm010859596
data_agm010859596
_cell_length_a     11.70251
_cell_length_b     4.94733
_cell_length_c     12.82491
_cell_angle_alpha  84.80054
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       739.45709
_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
  Nd1 Nd 0.36056 0.30742 0.06559 1.00000
  Nd2 Nd 0.86056 0.69258 0.93441 1.00000
  Nd3 Nd 0.63723 0.27989 0.57326 1.00000
  Nd4 Nd 0.13723 0.72011 0.42674 1.00000
  Nd5 Nd 0.36246 0.21986 0.42758 1.00000
  Nd6 Nd 0.86246 0.78014 0.57242 1.00000
  Sm1 Sm 0.63992 0.18985 0.93409 1.00000
  Sm2 Sm 0.13992 0.81015 0.06591 1.00000
  Ti1 Ti 0.83407 0.04593 0.15098 1.00000
  Ti2 Ti 0.33407 0.95407 0.84902 1.00000
  Ti3 Ti 0.16656 0.45424 0.84992 1.00000
  Ti4 Ti 0.66656 0.54576 0.15008 1.00000
  Ti5 Ti 0.83210 0.42705 0.35557 1.00000
  Ti6 Ti 0.33210 0.57295 0.64443 1.00000
  Ti7 Ti 0.16715 0.07290 0.64441 1.00000
  Ti8 Ti 0.66715 0.92710 0.35559 1.00000
  Ge1 Ge 0.59012 0.67841 0.75343 1.00000
  Ge2 Ge 0.09012 0.32159 0.24657 1.00000
  Ge3 Ge 0.40950 0.82180 0.24738 1.00000
  Ge4 Ge 0.90950 0.17820 0.75262 1.00000
  O1 O 0.84071 0.23528 0.87210 1.00000
  O2 O 0.34071 0.76472 0.12790 1.00000
  O3 O 0.15746 0.26005 0.12727 1.00000
  O4 O 0.65746 0.73995 0.87273 1.00000
  O5 O 0.78534 0.10086 0.43918 1.00000
  O6 O 0.28534 0.89914 0.56082 1.00000
  O7 O 0.21399 0.39927 0.56078 1.00000
  O8 O 0.71399 0.60073 0.43922 1.00000
  O9 O 0.94665 0.91873 0.07379 1.00000
  O10 O 0.44665 0.08127 0.92621 1.00000
  O11 O 0.05611 0.58355 0.92876 1.00000
  O12 O 0.55611 0.41645 0.07124 1.00000
  O13 O 0.60244 0.31956 0.75520 1.00000
  O14 O 0.10244 0.68044 0.24480 1.00000
  O15 O 0.39884 0.18055 0.24690 1.00000
  O16 O 0.89884 0.81945 0.75310 1.00000
  O17 O 0.93912 0.23730 0.25232 1.00000
  O18 O 0.43912 0.76270 0.74768 1.00000
  O19 O 0.06037 0.26359 0.74829 1.00000
  O20 O 0.56037 0.73641 0.25171 1.00000
  O21 O 0.78518 0.37017 0.06765 1.00000
  O22 O 0.28518 0.62983 0.93235 1.00000
  O23 O 0.21511 0.12808 0.93289 1.00000
  O24 O 0.71511 0.87192 0.06711 1.00000
  O25 O 0.94664 0.55969 0.42930 1.00000
  O26 O 0.44664 0.44031 0.57070 1.00000
  O27 O 0.05311 0.94134 0.56998 1.00000
  O28 O 0.55311 0.05866 0.43002 1.00000
  O29 O 0.83922 0.30556 0.63572 1.00000
  O30 O 0.33922 0.69444 0.36428 1.00000
  O31 O 0.16035 0.19502 0.36374 1.00000
  O32 O 0.66035 0.80498 0.63626 1.00000
  O33 O 0.70934 0.23718 0.25338 1.00000
  O34 O 0.20934 0.76282 0.74662 1.00000
  O35 O 0.29035 0.26295 0.74678 1.00000
  O36 O 0.79035 0.73705 0.25322 1.00000

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