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Th2MgOsPb

Alexandria ALEX

Alex-ID: agm049533335 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Th2MgOsPb
Alex-ID
agm049533335
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
270.91
ų
Cell a
8.0392
Å
Cell b
4.3263
Å
Cell c
8.2404
Å
α angle
90.00
°
β angle
109.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2MgOsPb
Th
4.00 · 40.0%
Mg
2.00 · 20.0%
Os
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.3102
eV/atom
Corrected total energy
-65.8566
eV
Raw total energy
-65.8566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
6.9367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

Th5OsPb3 ThMgOs ThOs2 Th3Mg3OsPb2

Computed at

2024-12-08 15:47:49

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: agm049533335).

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 agm049533335
data_agm049533335
_cell_length_a     8.03924
_cell_length_b     4.32627
_cell_length_c     8.24040
_cell_angle_alpha  90.00000
_cell_angle_beta   109.04749
_cell_angle_gamma  90.00000
_cell_volume       270.90877
_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 0.67243 0.25000 0.90675 1.00000
  Th2 Th 0.02136 0.25000 0.72688 1.00000
  Th3 Th 0.32757 0.75000 0.09325 1.00000
  Th4 Th 0.97864 0.75000 0.27312 1.00000
  Mg1 Mg 0.65538 0.75000 0.56002 1.00000
  Mg2 Mg 0.34462 0.25000 0.43998 1.00000
  Os1 Os 0.89435 0.75000 0.87910 1.00000
  Os2 Os 0.10565 0.25000 0.12090 1.00000
  Pb1 Pb 0.32894 0.75000 0.68153 1.00000
  Pb2 Pb 0.67106 0.25000 0.31847 1.00000
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