Ca2MnCo(CO3)4

Alexandria ALEX

Alex-ID: agm010239495 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ca2MnCo(CO3)4

Alex-ID

agm010239495

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

227.36

Å³

晶胞参数 a

4.9072

晶胞参数 b

6.1398

晶胞参数 c

7.8652

α 角

73.63

β 角

89.99

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

Ca2MnCo(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

0.0023

eV/atom

形成能

-2.2673

eV/atom

校正后总能量

-162.0367

原始总能量

-150.0543

电子结构

间接带隙

2.6612

直接带隙

2.6832

费米能级态密度

0.0000

总磁矩

7.9933

μB

其他信息

原型 ID

ABC2D4E12_19_spg2

分解产物

CaMn(CO3)2 CaCO3 CoCO3

计算时间

2024-12-25 23:20:03

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: agm010239495).

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 agm010239495
data_agm010239495
_cell_length_a     4.90721
_cell_length_b     6.13975
_cell_length_c     7.86517
_cell_angle_alpha  73.62970
_cell_angle_beta   89.99454
_cell_angle_gamma  90.01483
_cell_volume       227.36350
_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
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  C1 C 0.00009 0.98575 0.74821 1.00000
  C2 C 0.50014 0.51044 0.76053 1.00000
  C3 C 0.99991 0.01425 0.25179 1.00000
  C4 C 0.49986 0.48956 0.23947 1.00000
  O1 O 0.61457 0.64132 0.61961 1.00000
  O2 O 0.88364 0.84607 0.88409 1.00000
  O3 O 0.73663 0.99951 0.26220 1.00000
  O4 O 0.76460 0.50080 0.22981 1.00000
  O5 O 0.26337 0.00049 0.73780 1.00000
  O6 O 0.23540 0.49920 0.77019 1.00000
  O7 O 0.14842 0.88258 0.37549 1.00000
  O8 O 0.35135 0.61483 0.11259 1.00000
  O9 O 0.11636 0.15393 0.11591 1.00000
  O10 O 0.38543 0.35868 0.38039 1.00000
  O11 O 0.85158 0.11742 0.62451 1.00000
  O12 O 0.64865 0.38517 0.88741 1.00000

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