Navigation

HEAS Data Platform · Materials Science Database

SmEr3Ag2

Alexandria ALEX

Alex-ID: agm013645255 · Space group: Pmc2_1 (#26)

Basic Information

Formula
SmEr3Ag2
Alex-ID
agm013645255
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
324.42
ų
Cell a
3.6935
Å
Cell b
8.6227
Å
Cell c
10.1868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr3Ag2
Sm
2.00 · 16.7%
Er
6.00 · 50.0%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.1411
eV/atom
Corrected total energy
-49.9219
eV
Raw total energy
-49.9219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
16.5275
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

SmEr2 ErAg Sm

Computed at

2025-04-13 11:56:05

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: agm013645255).

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 agm013645255
data_agm013645255
_cell_length_a     3.69347
_cell_length_b     8.62265
_cell_length_c     10.18683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.42487
_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
  Sm1 Sm 0.50000 0.50720 0.40468 1.00000
  Sm2 Sm 0.50000 0.00720 0.59532 1.00000
  Er1 Er 0.00000 0.49548 0.09912 1.00000
  Er2 Er 0.00000 0.99548 0.90088 1.00000
  Er3 Er 0.50000 0.65337 0.82333 1.00000
  Er4 Er 0.50000 0.15337 0.17667 1.00000
  Er5 Er 0.00000 0.34218 0.68314 1.00000
  Er6 Er 0.00000 0.84218 0.31686 1.00000
  Ag1 Ag 0.50000 0.79044 0.09314 1.00000
  Ag2 Ag 0.50000 0.29044 0.90686 1.00000
  Ag3 Ag 0.00000 0.21130 0.39880 1.00000
  Ag4 Ag 0.00000 0.71130 0.60120 1.00000
Get direct link