Sm3VGeO9
Alexandria ALEXAlex-ID: agm005276877 · Space group: P2_1/c (#14)
Basic Information
Formula
Sm3VGeO9
Alex-ID
agm005276877
Elements
4
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
780.28
ų
Cell a
7.0517
Å
Cell b
9.3453
Å
Cell c
12.4724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.32
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm3VGeO9
Sm
12.00 · 21.4%
V
4.00 · 7.1%
Ge
4.00 · 7.1%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0094
eV/atom
Formation energy
-3.2439
eV/atom
Corrected total energy
-471.7780
eV
Raw total energy
-439.7675
eV
Electronic Structure
Indirect band gap
3.1377
eV
Direct band gap
3.1520
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0007
μB
Additional Information
Prototype ID
ABC3D9_34_spg14
Decomposition
Sm2GeO5 SmVO4
Computed at
2024-10-09 12:04:13
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: agm005276877).
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 agm005276877
data_agm005276877
_cell_length_a 7.05168
_cell_length_b 9.34534
_cell_length_c 12.47235
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.31786
_cell_volume 780.28268
_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
Sm1 Sm 0.66880 0.61572 0.36617 1.00000
Sm2 Sm 0.33120 0.38428 0.63383 1.00000
Sm3 Sm 0.83120 0.88428 0.86617 1.00000
Sm4 Sm 0.16880 0.11572 0.13383 1.00000
Sm5 Sm 0.23847 0.84008 0.36148 1.00000
Sm6 Sm 0.76153 0.15992 0.63852 1.00000
Sm7 Sm 0.26153 0.65992 0.86148 1.00000
Sm8 Sm 0.73847 0.34009 0.13852 1.00000
Sm9 Sm 0.50299 0.86993 0.10413 1.00000
Sm10 Sm 0.49701 0.13007 0.89587 1.00000
Sm11 Sm 0.99701 0.63007 0.60413 1.00000
Sm12 Sm 0.00299 0.36993 0.39587 1.00000
V1 V 0.20321 0.98499 0.66010 1.00000
V2 V 0.79679 0.01501 0.33990 1.00000
V3 V 0.29679 0.51501 0.16010 1.00000
V4 V 0.70321 0.48499 0.83990 1.00000
Ge1 Ge 0.94558 0.75253 0.09656 1.00000
Ge2 Ge 0.05442 0.24747 0.90344 1.00000
Ge3 Ge 0.55442 0.74747 0.59656 1.00000
Ge4 Ge 0.44558 0.25253 0.40344 1.00000
O1 O 0.89335 0.86465 0.33928 1.00000
O2 O 0.10665 0.13535 0.66072 1.00000
O3 O 0.60665 0.63535 0.83928 1.00000
O4 O 0.39335 0.36465 0.16072 1.00000
O5 O 0.65894 0.59514 0.57343 1.00000
O6 O 0.34106 0.40486 0.42657 1.00000
O7 O 0.84106 0.90486 0.07343 1.00000
O8 O 0.15894 0.09514 0.92657 1.00000
O9 O 0.17719 0.88447 0.54014 1.00000
O10 O 0.82281 0.11553 0.45986 1.00000
O11 O 0.32281 0.61553 0.04014 1.00000
O12 O 0.67719 0.38447 0.95986 1.00000
O13 O 0.78315 0.60431 0.16982 1.00000
O14 O 0.21685 0.39569 0.83018 1.00000
O15 O 0.71685 0.89569 0.66982 1.00000
O16 O 0.28315 0.10431 0.33018 1.00000
O17 O 0.07299 0.83845 0.74622 1.00000
O18 O 0.92701 0.16155 0.25378 1.00000
O19 O 0.42701 0.66155 0.24622 1.00000
O20 O 0.57299 0.33845 0.75378 1.00000
O21 O 0.99470 0.61336 0.41875 1.00000
O22 O 0.00530 0.38664 0.58125 1.00000
O23 O 0.50530 0.88664 0.91875 1.00000
O24 O 0.49470 0.11336 0.08125 1.00000
O25 O 0.17192 0.85478 0.16686 1.00000
O26 O 0.82808 0.14522 0.83314 1.00000
O27 O 0.32808 0.64522 0.66686 1.00000
O28 O 0.67192 0.35478 0.33314 1.00000
O29 O 0.56139 0.96126 0.28426 1.00000
O30 O 0.43861 0.03874 0.71574 1.00000
O31 O 0.93861 0.53874 0.78426 1.00000
O32 O 0.06139 0.46126 0.21574 1.00000
O33 O 0.50159 0.77819 0.46117 1.00000
O34 O 0.49841 0.22181 0.53883 1.00000
O35 O 0.99841 0.72181 0.96117 1.00000
O36 O 0.00159 0.27819 0.03883 1.00000
