Sr5MgFe4Ni(Cl3O7)2

Alexandria ALEX

Alex-ID: agm010338699 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

Sr5MgFe4Ni(Cl3O7)2

Alex-ID

agm010338699

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

1,051.74

Å³

Cell a

5.7990

Cell b

13.2791

Cell c

15.6312

α angle

60.90

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr5MgFe4Ni(Cl3O7)2

10.00 · 16.1%

2.00 · 3.2%

8.00 · 12.9%

2.00 · 3.2%

12.00 · 19.4%

28.00 · 45.2%

Energy & Stability

Energy above hull

0.2122

eV/atom

Formation energy

-1.9845

eV/atom

Corrected total energy

-376.2706

Raw total energy

-330.4145

Electronic Structure

Indirect band gap

0.3265

Direct band gap

0.3265

DOS at Fermi level

0.5166

Total magnetisation

27.9994

μB

Additional Information

Prototype ID

ABC4D5E6F14_1_spg13

Decomposition

MgNiO2 SrFeO3 Sr(ClO)2 Fe2O3 SrCl2

Computed at

2024-05-31 18:50:15.298306

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: agm010338699).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010338699
data_agm010338699
_cell_length_a     5.79900
_cell_length_b     13.27906
_cell_length_c     15.63121
_cell_angle_alpha  60.89889
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1051.73604
_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 0.62558 0.27684 0.52085 1.00000
  Sr2 Sr 0.37442 0.72316 0.47915 1.00000
  Sr3 Sr 0.62558 0.72316 0.97915 1.00000
  Sr4 Sr 0.37442 0.27684 0.02085 1.00000
  Sr5 Sr 0.79150 0.00000 0.25000 1.00000
  Sr6 Sr 0.20850 0.00000 0.75000 1.00000
  Sr7 Sr 0.33422 0.23797 0.29379 1.00000
  Sr8 Sr 0.66578 0.76203 0.70621 1.00000
  Sr9 Sr 0.33422 0.76203 0.20621 1.00000
  Sr10 Sr 0.66578 0.23797 0.79379 1.00000
  Mg1 Mg 0.62650 0.50000 0.25000 1.00000
  Mg2 Mg 0.37350 0.50000 0.75000 1.00000
  Fe1 Fe 0.82331 0.31344 0.14903 1.00000
  Fe2 Fe 0.17669 0.68656 0.85097 1.00000
  Fe3 Fe 0.82331 0.68656 0.35097 1.00000
  Fe4 Fe 0.17669 0.31344 0.64903 1.00000
  Fe5 Fe 0.15033 0.45176 0.38992 1.00000
  Fe6 Fe 0.84967 0.54824 0.61008 1.00000
  Fe7 Fe 0.15033 0.54824 0.11008 1.00000
  Fe8 Fe 0.84967 0.45176 0.88992 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.69931 0.10406 0.02395 1.00000
  Cl2 Cl 0.30069 0.89594 0.97605 1.00000
  Cl3 Cl 0.69931 0.89594 0.47605 1.00000
  Cl4 Cl 0.30069 0.10406 0.52395 1.00000
  Cl5 Cl 0.79660 0.00669 0.63510 1.00000
  Cl6 Cl 0.20340 0.99331 0.36490 1.00000
  Cl7 Cl 0.79660 0.99331 0.86490 1.00000
  Cl8 Cl 0.20340 0.00669 0.13510 1.00000
  Cl9 Cl 0.83365 0.18603 0.38419 1.00000
  Cl10 Cl 0.16635 0.81397 0.61581 1.00000
  Cl11 Cl 0.83365 0.81397 0.11581 1.00000
  Cl12 Cl 0.16635 0.18603 0.88419 1.00000
  O1 O 0.74041 0.38397 0.01376 1.00000
  O2 O 0.25959 0.61603 0.98624 1.00000
  O3 O 0.74041 0.61603 0.48624 1.00000
  O4 O 0.25959 0.38397 0.51376 1.00000
  O5 O 0.60931 0.20034 0.18592 1.00000
  O6 O 0.39069 0.79966 0.81408 1.00000
  O7 O 0.60931 0.79966 0.31408 1.00000
  O8 O 0.39069 0.20034 0.68592 1.00000
  O9 O 0.14618 0.42557 0.86948 1.00000
  O10 O 0.85382 0.57443 0.13052 1.00000
  O11 O 0.14618 0.57443 0.63052 1.00000
  O12 O 0.85382 0.42557 0.36948 1.00000
  O13 O 0.64443 0.40178 0.18172 1.00000
  O14 O 0.35557 0.59822 0.81828 1.00000
  O15 O 0.64443 0.59822 0.31828 1.00000
  O16 O 0.35557 0.40178 0.68172 1.00000
  O17 O 0.06999 0.22360 0.15781 1.00000
  O18 O 0.93001 0.77640 0.84219 1.00000
  O19 O 0.06999 0.77640 0.34219 1.00000
  O20 O 0.93001 0.22360 0.65781 1.00000
  O21 O 0.36616 0.39246 0.34470 1.00000
  O22 O 0.63384 0.60754 0.65530 1.00000
  O23 O 0.36616 0.60754 0.15530 1.00000
  O24 O 0.63384 0.39246 0.84470 1.00000
  O25 O 0.89339 0.39394 0.64951 1.00000
  O26 O 0.10661 0.60606 0.35049 1.00000
  O27 O 0.89339 0.60606 0.85049 1.00000
  O28 O 0.10661 0.39394 0.14951 1.00000

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