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SmEr3(Zn3As4)2

Alexandria ALEX

Alex-ID: agm076347019 · Space group: C2 (#5)

Basic Information

Formula
SmEr3(Zn3As4)2
Alex-ID
agm076347019
Elements
4
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
400.46
ų
Cell a
7.8871
Å
Cell b
7.8871
Å
Cell c
9.8434
Å
α angle
54.55
°
β angle
125.45
°
γ angle
116.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr3(Zn3As4)2
Sm
1.00 · 5.6%
Er
3.00 · 16.7%
Zn
6.00 · 33.3%
As
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.7217
eV/atom
Corrected total energy
-76.2684
eV
Raw total energy
-76.2684
eV

Electronic Structure

Indirect band gap
0.0750
eV
Direct band gap
0.0803
eV
DOS at Fermi level
0.4318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6D8_20_spg5

Decomposition

Sm(ZnAs)3 Zn3As2 ErAs

Computed at

2025-02-22 14:09:21

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: agm076347019).

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 agm076347019
data_agm076347019
_cell_length_a     7.88705
_cell_length_b     7.88705
_cell_length_c     9.84335
_cell_angle_alpha  54.55249
_cell_angle_beta   125.44751
_cell_angle_gamma  116.67909
_cell_volume       400.46465
_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 0.03050 0.03050 0.50000 1.00000
  Er1 Er 0.52626 0.52626 0.50000 1.00000
  Er2 Er 0.53539 0.02007 0.00067 1.00000
  Er3 Er 0.02007 0.53539 0.99933 1.00000
  Zn1 Zn 0.37369 0.67072 0.83292 1.00000
  Zn2 Zn 0.67072 0.37369 0.16708 1.00000
  Zn3 Zn 0.67946 0.87734 0.66455 1.00000
  Zn4 Zn 0.17944 0.88483 0.16613 1.00000
  Zn5 Zn 0.87734 0.67946 0.33545 1.00000
  Zn6 Zn 0.88483 0.17944 0.83387 1.00000
  As1 As 0.98007 0.56891 0.66931 1.00000
  As2 As 0.99485 0.07772 0.16637 1.00000
  As3 As 0.55881 0.48036 0.82949 1.00000
  As4 As 0.49145 0.06943 0.66252 1.00000
  As5 As 0.07772 0.99485 0.83363 1.00000
  As6 As 0.06943 0.49145 0.33748 1.00000
  As7 As 0.48036 0.55881 0.17051 1.00000
  As8 As 0.56891 0.98007 0.33069 1.00000
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