SmHoGe2O7
Alexandria ALEXAlex-ID: agm013208840 · Space group: P-1 (#2)
Basic Information
Formula
SmHoGe2O7
Alex-ID
agm013208840
Elements
4
Sites
44
Space group
P-1 (#2)
Crystal system
triclinic
Volume
644.89
ų
Cell a
5.5430
Å
Cell b
8.7372
Å
Cell c
13.4202
Å
α angle
90.47
°
β angle
95.53
°
γ angle
94.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SmHoGe2O7
Sm
4.00 · 9.1%
Ho
4.00 · 9.1%
Ge
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0341
eV/atom
Formation energy
-3.0093
eV/atom
Corrected total energy
-345.3879
eV
Raw total energy
-325.7238
eV
Electronic Structure
Indirect band gap
3.7062
eV
Direct band gap
3.7287
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D7_51_spg14
Decomposition
Ho2Ge2O7 Sm2Ge2O7
Computed at
2025-02-25 18:45:56
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: agm013208840).
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 agm013208840
data_agm013208840
_cell_length_a 5.54299
_cell_length_b 8.73725
_cell_length_c 13.42023
_cell_angle_alpha 90.46696
_cell_angle_beta 95.52605
_cell_angle_gamma 94.45277
_cell_volume 644.89428
_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 0.74270 0.40795 0.58973 1.00000
Sm2 Sm 0.77035 0.91905 0.89383 1.00000
Sm3 Sm 0.25730 0.59205 0.41027 1.00000
Sm4 Sm 0.22965 0.08095 0.10617 1.00000
Ho1 Ho 0.25926 0.22704 0.75402 1.00000
Ho2 Ho 0.27375 0.67374 0.74141 1.00000
Ho3 Ho 0.74074 0.77296 0.24598 1.00000
Ho4 Ho 0.72625 0.32626 0.25859 1.00000
Ge1 Ge 0.31754 0.74104 0.01674 1.00000
Ge2 Ge 0.17119 0.24205 0.47779 1.00000
Ge3 Ge 0.68246 0.25896 0.98326 1.00000
Ge4 Ge 0.82881 0.75795 0.52221 1.00000
Ge5 Ge 0.19752 0.48547 0.17316 1.00000
Ge6 Ge 0.29421 0.98404 0.33064 1.00000
Ge7 Ge 0.80248 0.51453 0.82684 1.00000
Ge8 Ge 0.70579 0.01596 0.66936 1.00000
O1 O 0.24845 0.54755 0.05213 1.00000
O2 O 0.19922 0.04897 0.44463 1.00000
O3 O 0.75155 0.45245 0.94787 1.00000
O4 O 0.80078 0.95103 0.55537 1.00000
O5 O 0.44302 0.73329 0.90154 1.00000
O6 O 0.07547 0.25799 0.59808 1.00000
O7 O 0.55698 0.26671 0.09846 1.00000
O8 O 0.92453 0.74201 0.40192 1.00000
O9 O 0.06809 0.85466 0.01408 1.00000
O10 O 0.43797 0.35813 0.46135 1.00000
O11 O 0.93191 0.14534 0.98592 1.00000
O12 O 0.56203 0.64187 0.53865 1.00000
O13 O 0.52482 0.85027 0.10533 1.00000
O14 O 0.95252 0.35518 0.40938 1.00000
O15 O 0.47518 0.14973 0.89467 1.00000
O16 O 0.04748 0.64482 0.59062 1.00000
O17 O 0.97415 0.57635 0.23437 1.00000
O18 O 0.49274 0.11403 0.27156 1.00000
O19 O 0.02585 0.42365 0.76563 1.00000
O20 O 0.50726 0.88597 0.72844 1.00000
O21 O 0.47005 0.52028 0.25766 1.00000
O22 O 0.04015 0.95671 0.23770 1.00000
O23 O 0.52995 0.47972 0.74234 1.00000
O24 O 0.95985 0.04329 0.76230 1.00000
O25 O 0.07027 0.29531 0.18059 1.00000
O26 O 0.44144 0.81353 0.34535 1.00000
O27 O 0.92973 0.70469 0.81941 1.00000
O28 O 0.55856 0.18647 0.65465 1.00000
