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Sm2Be2Co(GeO5)2

Alexandria ALEX

Alex-ID: agm010686603 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sm2Be2Co(GeO5)2
Alex-ID
agm010686603
Elements
5
Sites
34
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
389.32
ų
Cell a
4.8854
Å
Cell b
7.7160
Å
Cell c
10.3280
Å
α angle
90.00
°
β angle
90.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Be2Co(GeO5)2
Sm
4.00 · 11.8%
Be
4.00 · 11.8%
Co
2.00 · 5.9%
Ge
4.00 · 11.8%
O
20.00 · 58.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8651
eV/atom
Corrected total energy
-263.0942
eV
Raw total energy
-245.3004
eV

Electronic Structure

Indirect band gap
2.7454
eV
Direct band gap
2.8015
eV
DOS at Fermi level
0.0000
Total magnetisation
6.1241
μB

Additional Information

Prototype ID

AB2C2D2E10_4_spg14

Decomposition

Sm2Be2Co(GeO5)2

Computed at

2024-12-02 22:41:02

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: agm010686603).

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…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010686603
data_agm010686603
_cell_length_a     4.88537
_cell_length_b     7.71599
_cell_length_c     10.32801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.24927
_cell_angle_gamma  90.00000
_cell_volume       389.31539
_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 0.00382 0.88832 0.67606 1.00000
  Sm2 Sm 0.99618 0.38832 0.82394 1.00000
  Sm3 Sm 0.99618 0.11168 0.32394 1.00000
  Sm4 Sm 0.00382 0.61168 0.17606 1.00000
  Be1 Be 0.54485 0.41689 0.33942 1.00000
  Be2 Be 0.45515 0.58311 0.66058 1.00000
  Be3 Be 0.54485 0.08311 0.83942 1.00000
  Be4 Be 0.45515 0.91689 0.16058 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.51133 0.71619 0.92277 1.00000
  Ge2 Ge 0.48867 0.21619 0.57723 1.00000
  Ge3 Ge 0.48867 0.28381 0.07723 1.00000
  Ge4 Ge 0.51133 0.78381 0.42277 1.00000
  O1 O 0.70433 0.89491 0.86076 1.00000
  O2 O 0.29567 0.39491 0.63924 1.00000
  O3 O 0.29567 0.10509 0.13924 1.00000
  O4 O 0.70433 0.60509 0.36076 1.00000
  O5 O 0.29460 0.65418 0.79335 1.00000
  O6 O 0.70540 0.15418 0.70665 1.00000
  O7 O 0.78122 0.91568 0.16413 1.00000
  O8 O 0.78122 0.58432 0.66413 1.00000
  O9 O 0.21878 0.41568 0.33587 1.00000
  O10 O 0.21878 0.08432 0.83587 1.00000
  O11 O 0.76069 0.92890 0.47678 1.00000
  O12 O 0.23931 0.42890 0.02322 1.00000
  O13 O 0.23931 0.07110 0.52322 1.00000
  O14 O 0.76069 0.57110 0.97678 1.00000
  O15 O 0.30002 0.79760 0.04803 1.00000
  O16 O 0.69998 0.29760 0.45197 1.00000
  O17 O 0.69998 0.20240 0.95197 1.00000
  O18 O 0.30002 0.70240 0.54803 1.00000
  O19 O 0.29460 0.84582 0.29335 1.00000
  O20 O 0.70540 0.34582 0.20665 1.00000
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