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Sr4Tm8MgO16

Alexandria ALEX

Alex-ID: agm005279705 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Sr4Tm8MgO16
Alex-ID
agm005279705
Elements
4
Sites
29
Space group
Pm (#6)
Crystal system
monoclinic
Volume
436.07
ų
Cell a
3.3518
Å
Cell b
10.7484
Å
Cell c
12.1540
Å
α angle
95.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Tm8MgO16
Sr
4.00 · 13.8%
Tm
8.00 · 27.6%
Mg
1.00 · 3.4%
O
16.00 · 55.2%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-3.5341
eV/atom
Corrected total energy
-225.9436
eV
Raw total energy
-214.7070
eV

Electronic Structure

Indirect band gap
0.3621
eV
Direct band gap
0.8094
eV
DOS at Fermi level
1.0078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8D16_12_spg6

Decomposition

SrTm2O4 SrMg2 Tm2O3 MgO

Computed at

2024-10-06 23:32:10

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: agm005279705).

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 agm005279705
data_agm005279705
_cell_length_a     3.35177
_cell_length_b     10.74835
_cell_length_c     12.15399
_cell_angle_alpha  95.18379
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.06933
_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
  Sr1 Sr 0.75000 0.76303 0.36424 1.00000
  Sr2 Sr 0.25000 0.30163 0.58093 1.00000
  Sr3 Sr 0.75000 0.25629 0.09330 1.00000
  Sr4 Sr 0.25000 0.72356 0.85659 1.00000
  Tm1 Tm 0.25000 0.07344 0.39612 1.00000
  Tm2 Tm 0.75000 0.94497 0.61876 1.00000
  Tm3 Tm 0.25000 0.56768 0.09905 1.00000
  Tm4 Tm 0.75000 0.43626 0.86011 1.00000
  Tm5 Tm 0.75000 0.44066 0.36597 1.00000
  Tm6 Tm 0.25000 0.60658 0.59588 1.00000
  Tm7 Tm 0.75000 0.90698 0.13741 1.00000
  Tm8 Tm 0.25000 0.00907 0.92583 1.00000
  Mg1 Mg 0.25000 0.19070 0.79496 1.00000
  O1 O 0.25000 0.05039 0.10369 1.00000
  O2 O 0.75000 0.87877 0.94737 1.00000
  O3 O 0.25000 0.59353 0.40685 1.00000
  O4 O 0.75000 0.46583 0.55137 1.00000
  O5 O 0.25000 0.99844 0.73723 1.00000
  O6 O 0.75000 0.98598 0.30499 1.00000
  O7 O 0.25000 0.51967 0.76506 1.00000
  O8 O 0.75000 0.48882 0.19132 1.00000
  O9 O 0.25000 0.38464 0.98688 1.00000
  O10 O 0.75000 0.60954 0.97579 1.00000
  O11 O 0.25000 0.89531 0.49233 1.00000
  O12 O 0.75000 0.12349 0.52062 1.00000
  O13 O 0.75000 0.14493 0.90813 1.00000
  O14 O 0.25000 0.77404 0.17558 1.00000
  O15 O 0.75000 0.73563 0.65566 1.00000
  O16 O 0.25000 0.29890 0.36021 1.00000
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