KCa4(FeP)10

Alexandria ALEX

Alex-ID: agm021005205 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

KCa4(FeP)10

Alex-ID

agm021005205

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

378.36

Å³

晶胞参数 a

7.9598

晶胞参数 b

7.9598

晶胞参数 c

7.9598

α 角

115.07

β 角

115.07

γ 角

98.78

组成

元素组成（原子分数）

组成信息

化学式

KCa4(FeP)10

1.00 · 4.0%

4.00 · 16.0%

10.00 · 40.0%

能量与稳定性

凸包上方能量

0.0270

eV/atom

形成能

-0.7566

eV/atom

校正后总能量

-166.7501

原始总能量

-166.7501

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.0291

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C10D10_1_spg87

分解产物

KCa(FeP)4 Ca(FeP)2

计算时间

2024-10-31 23:45:17.678014

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: agm021005205).

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 agm021005205
data_agm021005205
_cell_length_a     7.95975
_cell_length_b     7.95975
_cell_length_c     7.95975
_cell_angle_alpha  115.06727
_cell_angle_beta   115.06727
_cell_angle_gamma  98.77971
_cell_volume       378.36499
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.39781 0.80238 0.20018 1.00000
  Ca2 Ca 0.80238 0.60219 0.40457 1.00000
  Ca3 Ca 0.19762 0.39781 0.59543 1.00000
  Ca4 Ca 0.60219 0.19762 0.79982 1.00000
  Fe1 Fe 0.64665 0.54661 0.70024 1.00000
  Fe2 Fe 0.05358 0.35335 0.89996 1.00000
  Fe3 Fe 0.45339 0.15363 0.10004 1.00000
  Fe4 Fe 0.84637 0.94642 0.29976 1.00000
  Fe5 Fe 0.25000 0.75000 0.50000 1.00000
  Fe6 Fe 0.94642 0.64665 0.10004 1.00000
  Fe7 Fe 0.35335 0.45339 0.29976 1.00000
  Fe8 Fe 0.75000 0.25000 0.50000 1.00000
  Fe9 Fe 0.15363 0.05358 0.70024 1.00000
  Fe10 Fe 0.54661 0.84637 0.89996 1.00000
  P1 P 0.95274 0.55328 0.79979 1.00000
  P2 P 0.35859 0.35859 0.00000 1.00000
  P3 P 0.75349 0.15294 0.20021 1.00000
  P4 P 0.15294 0.95274 0.39945 1.00000
  P5 P 0.55328 0.75349 0.60055 1.00000
  P6 P 0.64141 0.64141 0.00000 1.00000
  P7 P 0.04726 0.44672 0.20021 1.00000
  P8 P 0.44672 0.24651 0.39945 1.00000
  P9 P 0.84706 0.04726 0.60055 1.00000
  P10 P 0.24651 0.84706 0.79979 1.00000

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