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La2MgAgOs

Alexandria ALEX

Alex-ID: agm045849014 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
La2MgAgOs
Alex-ID
agm045849014
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
263.12
ų
Cell a
7.9676
Å
Cell b
4.2406
Å
Cell c
8.2945
Å
α angle
90.00
°
β angle
110.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2MgAgOs
La
4.00 · 40.0%
Mg
2.00 · 20.0%
Ag
2.00 · 20.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.2017
eV/atom
Corrected total energy
-53.0777
eV
Raw total energy
-53.0777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0474
eV
DOS at Fermi level
8.1766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

LaMg2Ag La5AgOs2 LaMgAg Os

Computed at

2024-12-05 11:17:02

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: agm045849014).

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 agm045849014
data_agm045849014
_cell_length_a     7.96761
_cell_length_b     4.24057
_cell_length_c     8.29453
_cell_angle_alpha  90.00000
_cell_angle_beta   110.13548
_cell_angle_gamma  90.00000
_cell_volume       263.12081
_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
  La1 La 0.65798 0.25000 0.89411 1.00000
  La2 La 0.02630 0.25000 0.71447 1.00000
  La3 La 0.34202 0.75000 0.10589 1.00000
  La4 La 0.97370 0.75000 0.28553 1.00000
  Mg1 Mg 0.65721 0.75000 0.56411 1.00000
  Mg2 Mg 0.34279 0.25000 0.43589 1.00000
  Ag1 Ag 0.33419 0.75000 0.66950 1.00000
  Ag2 Ag 0.66581 0.25000 0.33050 1.00000
  Os1 Os 0.91390 0.75000 0.89566 1.00000
  Os2 Os 0.08610 0.25000 0.10434 1.00000
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