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Th3(MgOs)4

Alexandria ALEX

Alex-ID: agm005702667 · Space group: Immm (#71)

Basic Information

Formula
Th3(MgOs)4
Alex-ID
agm005702667
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
232.62
ų
Cell a
3.9135
Å
Cell b
7.9620
Å
Cell c
8.6839
Å
α angle
117.29
°
β angle
103.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(MgOs)4
Th
3.00 · 27.3%
Mg
4.00 · 36.4%
Os
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2034
eV/atom
Formation energy
-0.0262
eV/atom
Corrected total energy
-73.8533
eV
Raw total energy
-73.8533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0476
eV
DOS at Fermi level
6.5392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

ThMgOs Os Mg

Computed at

2023-06-29 21:20:37.947904

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: agm005702667).

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 agm005702667
data_agm005702667
_cell_length_a     3.91347
_cell_length_b     7.96204
_cell_length_c     8.68394
_cell_angle_alpha  117.28613
_cell_angle_beta   103.02215
_cell_angle_gamma  90.00000
_cell_volume       232.61859
_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
  Th1 Th 0.11568 0.11568 0.23135 1.00000
  Th2 Th 0.88432 0.88432 0.76865 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.32503 0.13887 0.65005 1.00000
  Mg2 Mg 0.67497 0.48882 0.34995 1.00000
  Mg3 Mg 0.67497 0.86113 0.34995 1.00000
  Mg4 Mg 0.32503 0.51118 0.65005 1.00000
  Os1 Os 0.24734 0.74734 0.49468 1.00000
  Os2 Os 0.75266 0.25266 0.50532 1.00000
  Os3 Os 0.50000 0.79570 1.00000 1.00000
  Os4 Os 0.50000 0.20430 0.00000 1.00000
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