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La4ErAg2

Alexandria ALEX

Alex-ID: agm025154036 · Space group: C2/m (#12)

Basic Information

Formula
La4ErAg2
Alex-ID
agm025154036
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.28
ų
Cell a
6.7543
Å
Cell b
6.7543
Å
Cell c
8.9005
Å
α angle
80.31
°
β angle
99.69
°
γ angle
147.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4ErAg2
La
4.00 · 57.1%
Er
1.00 · 14.3%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.1482
eV/atom
Corrected total energy
-31.0123
eV
Raw total energy
-31.0123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2732_spg12

Decomposition

LaErAg2 La

Computed at

2025-06-07 08:54:57

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: agm025154036).

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 agm025154036
data_agm025154036
_cell_length_a     6.75429
_cell_length_b     6.75429
_cell_length_c     8.90052
_cell_angle_alpha  80.30884
_cell_angle_beta   99.69116
_cell_angle_gamma  147.92637
_cell_volume       212.28076
_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 0.25827 0.74173 0.83306 1.00000
  La2 La 0.74173 0.25827 0.16694 1.00000
  La3 La 0.87888 0.12112 0.54909 1.00000
  La4 La 0.12112 0.87888 0.45091 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.44873 0.55127 0.24270 1.00000
  Ag2 Ag 0.55127 0.44873 0.75730 1.00000
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