SmTmGe2O7
Alexandria ALEXAlex-ID: agm013207658 · Space group: P2_1/c (#14)
Basic Information
Formula
SmTmGe2O7
Alex-ID
agm013207658
Elements
4
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
628.48
ų
Cell a
5.5773
Å
Cell b
8.6995
Å
Cell c
14.1234
Å
α angle
90.00
°
β angle
113.49
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SmTmGe2O7
Sm
4.00 · 9.1%
Tm
4.00 · 9.1%
Ge
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0392
eV/atom
Formation energy
-3.0131
eV/atom
Corrected total energy
-345.1238
eV
Raw total energy
-325.4597
eV
Electronic Structure
Indirect band gap
3.5390
eV
Direct band gap
3.6024
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D7_51_spg14
Decomposition
Tm2Ge2O7 Sm2Ge2O7
Computed at
2025-03-23 07:01:38
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: agm013207658).
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 agm013207658
data_agm013207658
_cell_length_a 5.57734
_cell_length_b 8.69951
_cell_length_c 14.12337
_cell_angle_alpha 90.00000
_cell_angle_beta 113.48914
_cell_angle_gamma 90.00000
_cell_volume 628.48308
_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 0.51519 0.82217 0.22898 1.00000
Sm2 Sm 0.48481 0.32217 0.27102 1.00000
Sm3 Sm 0.48481 0.17783 0.77102 1.00000
Sm4 Sm 0.51519 0.67783 0.72898 1.00000
Tm1 Tm 0.18033 0.59335 0.41639 1.00000
Tm2 Tm 0.81967 0.09335 0.08361 1.00000
Tm3 Tm 0.81967 0.40665 0.58361 1.00000
Tm4 Tm 0.18033 0.90665 0.91639 1.00000
Ge1 Ge 0.17159 0.25228 0.98513 1.00000
Ge2 Ge 0.82841 0.75228 0.51487 1.00000
Ge3 Ge 0.82841 0.74772 0.01487 1.00000
Ge4 Ge 0.17159 0.24772 0.48513 1.00000
Ge5 Ge 0.16206 0.52121 0.83054 1.00000
Ge6 Ge 0.83794 0.02121 0.66946 1.00000
Ge7 Ge 0.83794 0.47879 0.16946 1.00000
Ge8 Ge 0.16206 0.97879 0.33054 1.00000
O1 O 0.16528 0.44572 0.94720 1.00000
O2 O 0.83472 0.94572 0.55280 1.00000
O3 O 0.83472 0.55428 0.05280 1.00000
O4 O 0.16528 0.05428 0.44720 1.00000
O5 O 0.16073 0.24979 0.10743 1.00000
O6 O 0.83927 0.74979 0.39257 1.00000
O7 O 0.83927 0.75021 0.89257 1.00000
O8 O 0.16073 0.25021 0.60743 1.00000
O9 O 0.41709 0.14238 0.96544 1.00000
O10 O 0.58291 0.64238 0.53456 1.00000
O11 O 0.58291 0.85762 0.03456 1.00000
O12 O 0.41709 0.35762 0.46544 1.00000
O13 O 0.89192 0.12834 0.91939 1.00000
O14 O 0.10808 0.62834 0.58061 1.00000
O15 O 0.10808 0.87166 0.08061 1.00000
O16 O 0.89192 0.37166 0.41939 1.00000
O17 O 0.38034 0.42780 0.78714 1.00000
O18 O 0.61966 0.92780 0.71286 1.00000
O19 O 0.61966 0.57220 0.21286 1.00000
O20 O 0.38034 0.07220 0.28714 1.00000
O21 O 0.84274 0.51400 0.73148 1.00000
O22 O 0.15726 0.01400 0.76852 1.00000
O23 O 0.15726 0.48600 0.26852 1.00000
O24 O 0.84274 0.98600 0.23148 1.00000
O25 O 0.28010 0.71098 0.83876 1.00000
O26 O 0.71990 0.21098 0.66124 1.00000
O27 O 0.71990 0.28902 0.16124 1.00000
O28 O 0.28010 0.78902 0.33876 1.00000
