Ca3(CdFe2)5

Alexandria ALEX

Alex-ID: agm008193333 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Ca3(CdFe2)5

Alex-ID

agm008193333

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

625.68

Å³

晶胞参数 a

8.9388

晶胞参数 b

8.9388

晶胞参数 c

9.0299

α 角

90.10

β 角

90.10

γ 角

119.87

组成

元素组成（原子分数）

组成信息

化学式

Ca3(CdFe2)5

6.00 · 16.7%

10.00 · 27.8%

20.00 · 55.6%

能量与稳定性

凸包上方能量

0.3409

eV/atom

形成能

0.1904

eV/atom

校正后总能量

-183.6480

原始总能量

-183.6480

电子结构

间接带隙

0.0000

直接带隙

0.0028

费米能级态密度

35.5724

总磁矩

46.5745

μB

其他信息

原型 ID

A3B5C10_2_spg9

分解产物

CaCd2 CaCd Fe

计算时间

2024-06-24 11:43:46.209735

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: agm008193333).

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 agm008193333
data_agm008193333
_cell_length_a     8.93879
_cell_length_b     8.93879
_cell_length_c     9.02992
_cell_angle_alpha  90.10065
_cell_angle_beta   90.10065
_cell_angle_gamma  119.86703
_cell_volume       625.67609
_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 0.79559 0.59146 0.75512 1.00000
  Ca2 Ca 0.59146 0.79559 0.25512 1.00000
  Ca3 Ca 0.20543 0.79977 0.25202 1.00000
  Ca4 Ca 0.79977 0.20543 0.75202 1.00000
  Ca5 Ca 0.40968 0.20659 0.75015 1.00000
  Ca6 Ca 0.20659 0.40968 0.25015 1.00000
  Cd1 Cd 0.83737 0.67760 0.09653 1.00000
  Cd2 Cd 0.15299 0.86569 0.92224 1.00000
  Cd3 Cd 0.14974 0.28156 0.91086 1.00000
  Cd4 Cd 0.68962 0.84378 0.91910 1.00000
  Cd5 Cd 0.86569 0.15299 0.42224 1.00000
  Cd6 Cd 0.28156 0.14974 0.41086 1.00000
  Cd7 Cd 0.84378 0.68962 0.41910 1.00000
  Cd8 Cd 0.67760 0.83737 0.59653 1.00000
  Cd9 Cd 0.15794 0.83746 0.59547 1.00000
  Cd10 Cd 0.83746 0.15794 0.09547 1.00000
  Fe1 Fe 0.34731 0.17262 0.09614 1.00000
  Fe2 Fe 0.17262 0.34731 0.59614 1.00000
  Fe3 Fe 0.04438 0.02292 0.14627 1.00000
  Fe4 Fe 0.02292 0.04438 0.64627 1.00000
  Fe5 Fe 0.32797 0.66340 0.97558 1.00000
  Fe6 Fe 0.66340 0.32797 0.47558 1.00000
  Fe7 Fe 0.66295 0.33061 0.03164 1.00000
  Fe8 Fe 0.33061 0.66295 0.53164 1.00000
  Fe9 Fe 0.13374 0.56137 0.76076 1.00000
  Fe10 Fe 0.42078 0.56081 0.75756 1.00000
  Fe11 Fe 0.56081 0.42078 0.25756 1.00000
  Fe12 Fe 0.85257 0.42266 0.26043 1.00000
  Fe13 Fe 0.42266 0.85257 0.76043 1.00000
  Fe14 Fe 0.56137 0.13374 0.26076 1.00000
  Fe15 Fe 0.49395 0.00428 0.00867 1.00000
  Fe16 Fe 0.00428 0.49395 0.50867 1.00000
  Fe17 Fe 0.48552 0.49297 0.50813 1.00000
  Fe18 Fe 0.49297 0.48552 0.00813 1.00000
  Fe19 Fe 0.99893 0.49797 0.00333 1.00000
  Fe20 Fe 0.49797 0.99893 0.50333 1.00000

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