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SrCeMn2(Zn3Ni8)2

Alexandria ALEX

Alex-ID: agm010466095 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SrCeMn2(Zn3Ni8)2
Alex-ID
agm010466095
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
345.34
ų
Cell a
6.4644
Å
Cell b
6.4644
Å
Cell c
12.0072
Å
α angle
89.85
°
β angle
89.85
°
γ angle
43.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCeMn2(Zn3Ni8)2
Sr
1.00 · 3.8%
Ce
1.00 · 3.8%
Mn
2.00 · 7.7%
Zn
6.00 · 23.1%
Ni
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.1625
eV/atom
Corrected total energy
-130.3980
eV
Raw total energy
-130.3980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
24.7444
Total magnetisation
9.3985
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

SrZn2Ni3 SrZn4Ni9 CeNi5 Mn3Ni5 ZnNi

Computed at

2024-06-24 11:46:27.517477

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: agm010466095).

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 agm010466095
data_agm010466095
_cell_length_a     6.46442
_cell_length_b     6.46442
_cell_length_c     12.00720
_cell_angle_alpha  89.85185
_cell_angle_beta   89.85185
_cell_angle_gamma  43.49247
_cell_volume       345.34387
_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
  Sr1 Sr 0.49917 0.49917 0.49934 1.00000
  Ce1 Ce 0.00078 0.00078 0.00061 1.00000
  Mn1 Mn 0.67529 0.67529 0.67761 1.00000
  Mn2 Mn 0.17525 0.17525 0.17313 1.00000
  Zn1 Zn 0.32454 0.32454 0.67673 1.00000
  Zn2 Zn 0.82171 0.82171 0.17449 1.00000
  Zn3 Zn 0.17718 0.17718 0.82440 1.00000
  Zn4 Zn 0.67395 0.67395 0.32175 1.00000
  Zn5 Zn 0.82466 0.82466 0.82660 1.00000
  Zn6 Zn 0.32521 0.32521 0.32305 1.00000
  Ni1 Ni 0.60942 0.60942 0.89244 1.00000
  Ni2 Ni 0.11622 0.11622 0.38281 1.00000
  Ni3 Ni 0.88398 0.88398 0.61795 1.00000
  Ni4 Ni 0.39111 0.39111 0.10818 1.00000
  Ni5 Ni 0.11583 0.11583 0.61726 1.00000
  Ni6 Ni 0.60979 0.60979 0.10831 1.00000
  Ni7 Ni 0.39322 0.39322 0.89388 1.00000
  Ni8 Ni 0.88375 0.88375 0.38293 1.00000
  Ni9 Ni 0.75189 0.24961 0.75247 1.00000
  Ni10 Ni 0.24696 0.75322 0.24604 1.00000
  Ni11 Ni 0.24961 0.75189 0.75247 1.00000
  Ni12 Ni 0.75322 0.24696 0.24604 1.00000
  Ni13 Ni 0.49983 0.99777 0.50050 1.00000
  Ni14 Ni 0.00068 0.49902 0.00026 1.00000
  Ni15 Ni 0.99777 0.49983 0.50050 1.00000
  Ni16 Ni 0.49902 0.00068 0.00026 1.00000
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