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TmMg2(GeO3)4

Alexandria ALEX

Alex-ID: agm020019237 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
TmMg2(GeO3)4
Alex-ID
agm020019237
Elements
4
Sites
38
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
463.73
ų
Cell a
9.8207
Å
Cell b
9.8207
Å
Cell c
4.8082
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMg2(GeO3)4
Tm
2.00 · 5.3%
Mg
4.00 · 10.5%
Ge
8.00 · 21.1%
O
24.00 · 63.2%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-2.5604
eV/atom
Corrected total energy
-268.5527
eV
Raw total energy
-251.6978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9873
Total magnetisation
2.0874
μB

Additional Information

Prototype ID

AB2C4D12_75_spg7

Decomposition

Tm2Mg(GeO3)4 MgO8 MgGeO3 GeO2

Computed at

2024-12-22 15:30:33

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: agm020019237).

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 agm020019237
data_agm020019237
_cell_length_a     9.82071
_cell_length_b     9.82071
_cell_length_c     4.80816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.72939
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Mg3 Mg 0.25000 0.25000 0.50000 1.00000
  Mg4 Mg 0.75000 0.75000 0.50000 1.00000
  Ge1 Ge 0.50000 0.77272 0.00000 1.00000
  Ge2 Ge 0.77272 0.50000 0.00000 1.00000
  Ge3 Ge 0.50000 0.22728 0.00000 1.00000
  Ge4 Ge 0.27272 0.00000 0.00000 1.00000
  Ge5 Ge 0.00000 0.27272 0.00000 1.00000
  Ge6 Ge 0.00000 0.72728 0.00000 1.00000
  Ge7 Ge 0.72728 0.00000 0.00000 1.00000
  Ge8 Ge 0.22728 0.50000 0.00000 1.00000
  O1 O 0.18500 0.08825 0.73949 1.00000
  O2 O 0.81500 0.91175 0.73949 1.00000
  O3 O 0.08825 0.81500 0.73949 1.00000
  O4 O 0.91175 0.18500 0.73949 1.00000
  O5 O 0.08825 0.18500 0.26051 1.00000
  O6 O 0.81500 0.08825 0.26051 1.00000
  O7 O 0.18500 0.91175 0.26051 1.00000
  O8 O 0.91175 0.81500 0.26051 1.00000
  O9 O 0.31500 0.41175 0.26051 1.00000
  O10 O 0.68500 0.58825 0.26051 1.00000
  O11 O 0.41175 0.68500 0.26051 1.00000
  O12 O 0.58825 0.31500 0.26051 1.00000
  O13 O 0.41175 0.31500 0.73949 1.00000
  O14 O 0.68500 0.41175 0.73949 1.00000
  O15 O 0.12017 0.37983 0.81421 1.00000
  O16 O 0.62017 0.12017 0.81421 1.00000
  O17 O 0.37983 0.87983 0.81421 1.00000
  O18 O 0.87983 0.62017 0.81421 1.00000
  O19 O 0.12017 0.62017 0.18579 1.00000
  O20 O 0.31500 0.58825 0.73949 1.00000
  O21 O 0.37983 0.12017 0.18579 1.00000
  O22 O 0.62017 0.87983 0.18579 1.00000
  O23 O 0.58825 0.68500 0.73949 1.00000
  O24 O 0.87983 0.37983 0.18579 1.00000
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