Navigation

HEAS Data Platform · Materials Science Database

AcSm3Er8

Alexandria ALEX

Alex-ID: agm006014696 · Space group: Immm (#71)

Basic Information

Formula
AcSm3Er8
Alex-ID
agm006014696
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
420.89
ų
Cell a
8.7467
Å
Cell b
8.7467
Å
Cell c
8.7467
Å
α angle
98.46
°
β angle
137.56
°
γ angle
96.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSm3Er8
Ac
1.00 · 8.3%
Sm
3.00 · 25.0%
Er
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3174
eV/atom
Formation energy
0.3128
eV/atom
Corrected total energy
-51.0286
eV
Raw total energy
-51.0286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
18.2194
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

SmEr2 Sm2Er7 Ac

Computed at

2023-09-12 15:03:26

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: agm006014696).

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 agm006014696
data_agm006014696
_cell_length_a     8.74665
_cell_length_b     8.74666
_cell_length_c     8.74665
_cell_angle_alpha  98.46134
_cell_angle_beta   137.55622
_cell_angle_gamma  96.59889
_cell_volume       420.89297
_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
  Ac1 Ac 0.00001 0.00000 0.00001 1.00000
  Sm1 Sm 0.50000 0.74164 0.24164 1.00000
  Sm2 Sm 0.50000 0.25836 0.75836 1.00000
  Sm3 Sm 0.00001 0.50000 0.50001 1.00000
  Er1 Er 0.50672 0.26033 0.24660 1.00000
  Er2 Er 0.49328 0.73988 0.75360 1.00000
  Er3 Er 0.98626 0.73967 0.24639 1.00000
  Er4 Er 0.01371 0.26012 0.75339 1.00000
  Er5 Er 0.17679 0.42830 0.25101 1.00000
  Er6 Er 0.82321 0.07422 0.25151 1.00000
  Er7 Er 0.82271 0.57170 0.74849 1.00000
  Er8 Er 0.17729 0.92578 0.74899 1.00000
Get direct link