Sr2MnZn(CO3)4

Alexandria ALEX

Alex-ID: agm010224637 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sr2MnZn(CO3)4

Alex-ID

agm010224637

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

246.39

Å³

晶胞参数 a

5.0045

晶胞参数 b

6.3674

晶胞参数 c

8.1080

α 角

107.52

β 角

89.97

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Sr2MnZn(CO3)4

2.00 · 10.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0097

eV/atom

形成能

-2.2986

eV/atom

校正后总能量

-156.1929

原始总能量

-146.0846

电子结构

间接带隙

3.8244

直接带隙

3.8462

费米能级态密度

0.0000

总磁矩

4.9996

μB

其他信息

原型 ID

ABC2D4E12_19_spg2

分解产物

ZnCO3 SrCO3 MnCO3

计算时间

2024-04-21 10:45:25.798399

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010224637).

文献引用

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}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010224637
data_agm010224637
_cell_length_a     5.00446
_cell_length_b     6.36741
_cell_length_c     8.10803
_cell_angle_alpha  107.51658
_cell_angle_beta   89.96770
_cell_angle_gamma  89.98864
_cell_volume       246.38535
_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 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  C1 C 0.49964 0.51630 0.73618 1.00000
  C2 C 0.99947 0.97864 0.75479 1.00000
  C3 C 0.50036 0.48370 0.26382 1.00000
  C4 C 0.00053 0.02136 0.24521 1.00000
  O1 O 0.90348 0.83973 0.61547 1.00000
  O2 O 0.59482 0.64920 0.87869 1.00000
  O3 O 0.75789 0.50925 0.28264 1.00000
  O4 O 0.74442 0.99681 0.22360 1.00000
  O5 O 0.24211 0.49075 0.71736 1.00000
  O6 O 0.25558 0.00319 0.77640 1.00000
  O7 O 0.33958 0.60110 0.38165 1.00000
  O8 O 0.16230 0.89717 0.13153 1.00000
  O9 O 0.40518 0.35080 0.12131 1.00000
  O10 O 0.09652 0.16027 0.38453 1.00000
  O11 O 0.66042 0.39890 0.61835 1.00000
  O12 O 0.83770 0.10283 0.86847 1.00000

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