CaMn9CdO10

Alexandria ALEX

Alex-ID: agm005231573 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CaMn9CdO10

Alex-ID

agm005231573

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

286.46

Å³

晶胞参数 a

6.2972

晶胞参数 b

6.2974

晶胞参数 c

8.7278

α 角

86.67

β 角

110.67

γ 角

116.96

组成

元素组成（原子分数）

组成信息

化学式

CaMn9CdO10

1.00 · 4.8%

9.00 · 42.9%

1.00 · 4.8%

10.00 · 47.6%

能量与稳定性

凸包上方能量

0.2099

eV/atom

形成能

-1.7773

eV/atom

校正后总能量

-172.3561

原始总能量

-150.2056

电子结构

间接带隙

0.7678

直接带隙

0.8134

费米能级态密度

-0.0848

总磁矩

45.0000

μB

其他信息

原型 ID

ABC9D10_15_spg1

分解产物

MnO CaO Cd

计算时间

2023-05-08 17:24:11.894107

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: agm005231573).

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 agm005231573
data_agm005231573
_cell_length_a     6.29718
_cell_length_b     6.29736
_cell_length_c     8.72779
_cell_angle_alpha  86.66511
_cell_angle_beta   110.67445
_cell_angle_gamma  116.96032
_cell_volume       286.46210
_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 0.00801 0.74726 0.51156 1.00000
  Mn1 Mn 0.30940 0.70392 0.32256 1.00000
  Mn2 Mn 0.09977 0.05360 0.04412 1.00000
  Mn3 Mn 0.01585 0.48492 0.95961 1.00000
  Mn4 Mn 0.68006 0.78488 0.68012 1.00000
  Mn5 Mn 0.63746 0.59054 0.14350 1.00000
  Mn6 Mn 0.68934 0.14005 0.23589 1.00000
  Mn7 Mn 0.73446 0.25073 0.59866 1.00000
  Mn8 Mn 0.25923 0.24187 0.39296 1.00000
  Mn9 Mn 0.31251 0.32866 0.75855 1.00000
  Cd1 Cd 0.48840 0.90827 0.88017 1.00000
  O1 O 0.47182 0.24795 0.00759 1.00000
  O2 O 0.62976 0.39071 0.36112 1.00000
  O3 O 0.04208 0.84786 0.24452 1.00000
  O4 O 0.36507 0.10814 0.61819 1.00000
  O5 O 0.02919 0.30704 0.17307 1.00000
  O6 O 0.97403 0.17965 0.81592 1.00000
  O7 O 0.90208 0.61102 0.73902 1.00000
  O8 O 0.39919 0.75795 0.11297 1.00000
  O9 O 0.71798 0.95258 0.46253 1.00000
  O10 O 0.27636 0.53541 0.53894 1.00000

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