Ca2Mn2O5

Alexandria ALEX

Alex-ID: agm005237495 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ca2Mn2O5

Alex-ID

agm005237495

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

471.16

Å³

晶胞参数 a

5.6111

晶胞参数 b

7.6073

晶胞参数 c

11.0439

α 角

90.37

β 角

91.81

γ 角

89.89

组成

元素组成（原子分数）

组成信息

化学式

Ca2Mn2O5

8.00 · 22.2%

20.00 · 55.6%

能量与稳定性

凸包上方能量

0.0956

eV/atom

形成能

-2.5369

eV/atom

校正后总能量

-279.8654

原始总能量

-252.3728

电子结构

间接带隙

0.1956

直接带隙

0.3176

费米能级态密度

2.0103

总磁矩

32.0000

μB

其他信息

原型 ID

A2B2C5_2217_spg1

分解产物

CaMn2O4 CaO

计算时间

2024-10-10 13:09:24

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: agm005237495).

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 agm005237495
data_agm005237495
_cell_length_a     5.61107
_cell_length_b     7.60727
_cell_length_c     11.04394
_cell_angle_alpha  90.37215
_cell_angle_beta   91.80574
_cell_angle_gamma  89.89496
_cell_volume       471.16496
_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 0.95591 0.77336 0.00756 1.00000
  Ca2 Ca 0.05185 0.74681 0.45771 1.00000
  Ca3 Ca 0.04009 0.25764 0.48250 1.00000
  Ca4 Ca 0.96966 0.23733 0.04009 1.00000
  Ca5 Ca 0.47507 0.21030 0.75126 1.00000
  Ca6 Ca 0.47090 0.24886 0.23782 1.00000
  Ca7 Ca 0.51430 0.75615 0.77406 1.00000
  Ca8 Ca 0.48597 0.75489 0.21685 1.00000
  Mn1 Mn 0.47335 0.01068 0.00111 1.00000
  Mn2 Mn 0.55236 0.01762 0.49290 1.00000
  Mn3 Mn 0.96533 0.99530 0.75933 1.00000
  Mn4 Mn 0.99978 0.99722 0.25294 1.00000
  Mn5 Mn 0.08472 0.50835 0.73334 1.00000
  Mn6 Mn 0.98751 0.50665 0.24555 1.00000
  Mn7 Mn 0.46349 0.49348 0.00367 1.00000
  Mn8 Mn 0.50794 0.50639 0.48816 1.00000
  O1 O 0.82197 0.49478 0.41464 1.00000
  O2 O 0.29853 0.62800 0.60269 1.00000
  O3 O 0.15451 0.53298 0.09515 1.00000
  O4 O 0.40040 0.48126 0.83426 1.00000
  O5 O 0.28948 0.54292 0.34229 1.00000
  O6 O 0.69213 0.46058 0.14325 1.00000
  O7 O 0.68660 0.96799 0.64861 1.00000
  O8 O 0.69440 0.03147 0.14048 1.00000
  O9 O 0.27067 0.98605 0.84477 1.00000
  O10 O 0.33013 0.95769 0.36803 1.00000
  O11 O 0.19966 0.96641 0.10996 1.00000
  O12 O 0.74180 0.06256 0.89959 1.00000
  O13 O 0.84796 0.01124 0.40937 1.00000
  O14 O 0.38364 0.24958 0.01897 1.00000
  O15 O 0.44380 0.25097 0.53247 1.00000
  O16 O 0.54024 0.74733 0.99693 1.00000
  O17 O 0.92955 0.73242 0.79333 1.00000
  O18 O 0.91115 0.75119 0.24854 1.00000
  O19 O 0.02386 0.24226 0.70053 1.00000
  O20 O 0.05755 0.25156 0.25602 1.00000

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