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K4CaC3O9F

Alexandria ALEX

Alex-ID: agm010673152 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
K4CaC3O9F
Alex-ID
agm010673152
元素数
5
位点数
72
空间群
Cc (#9)
晶系
monoclinic
体积
1,199.18
ų
晶胞参数 a
9.7704
Å
晶胞参数 b
9.7704
Å
晶胞参数 c
15.9770
Å
α 角
84.75
°
β 角
84.75
°
γ 角
126.58
°

组成

元素组成（原子分数）
组成信息
化学式
K4CaC3O9F
K
16.00 · 22.2%
Ca
4.00 · 5.6%
C
12.00 · 16.7%
O
36.00 · 50.0%
F
4.00 · 5.6%

能量与稳定性

凸包上方能量
0.0119
eV/atom
形成能
-2.3128
eV/atom
校正后总能量
-487.0279
eV
原始总能量
-461.7455
eV

电子结构

间接带隙
0.0197
eV
直接带隙
0.0231
eV
费米能级态密度
38.3157
总磁矩
4.2383
μB

其他信息

原型 ID

ABC3D4E9_0_spg9

分解产物

KCaCO3F K3(CO3)2

计算时间

2024-10-26 17:11:08.778148

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: agm010673152).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm010673152
data_agm010673152
_cell_length_a     9.77035
_cell_length_b     9.77035
_cell_length_c     15.97701
_cell_angle_alpha  84.75493
_cell_angle_beta   84.75493
_cell_angle_gamma  126.57773
_cell_volume       1199.18324
_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 0.59308 0.58389 0.19748 1.00000
  K2 K 0.58389 0.59308 0.69748 1.00000
  K3 K 0.15867 0.53210 0.60663 1.00000
  K4 K 0.53210 0.15867 0.10663 1.00000
  K5 K 0.18065 0.54119 0.09887 1.00000
  K6 K 0.54119 0.18065 0.59887 1.00000
  K7 K 0.04554 0.83014 0.52886 1.00000
  K8 K 0.83014 0.04554 0.02886 1.00000
  K9 K 0.06379 0.86424 0.27615 1.00000
  K10 K 0.86424 0.06379 0.77615 1.00000
  K11 K 0.84192 0.07327 0.27978 1.00000
  K12 K 0.07327 0.84192 0.77978 1.00000
  K13 K 0.84443 0.07000 0.52112 1.00000
  K14 K 0.07000 0.84443 0.02112 1.00000
  K15 K 0.50411 0.15953 0.36579 1.00000
  K16 K 0.15953 0.50411 0.86579 1.00000
  Ca1 Ca 0.15539 0.54286 0.35550 1.00000
  Ca2 Ca 0.54286 0.15539 0.85550 1.00000
  Ca3 Ca 0.57900 0.58748 0.44491 1.00000
  Ca4 Ca 0.58748 0.57900 0.94491 1.00000
  C1 C 0.22479 0.24782 0.37618 1.00000
  C2 C 0.24782 0.22479 0.87618 1.00000
  C3 C 0.43911 0.82283 0.22479 1.00000
  C4 C 0.82283 0.43911 0.72479 1.00000
  C5 C 0.85595 0.47787 0.44836 1.00000
  C6 C 0.47787 0.85595 0.94836 1.00000
  C7 C 0.22756 0.22652 0.60870 1.00000
  C8 C 0.22652 0.22756 0.10870 1.00000
  C9 C 0.46887 0.86942 0.71817 1.00000
  C10 C 0.86942 0.46887 0.21817 1.00000
  C11 C 0.44263 0.82885 0.45573 1.00000
  C12 C 0.82885 0.44263 0.95573 1.00000
  O1 O 0.38855 0.37681 0.36476 1.00000
  O2 O 0.37681 0.38855 0.86476 1.00000
  O3 O 0.37710 0.37369 0.57778 1.00000
  O4 O 0.37369 0.37710 0.07778 1.00000
  O5 O 0.11083 0.27643 0.37552 1.00000
  O6 O 0.27643 0.11083 0.87552 1.00000
  O7 O 0.37456 0.66862 0.44607 1.00000
  O8 O 0.66862 0.37456 0.94607 1.00000
  O9 O 0.36417 0.65822 0.22768 1.00000
  O10 O 0.65822 0.36417 0.72768 1.00000
  O11 O 0.17554 0.09116 0.38765 1.00000
  O12 O 0.09116 0.17554 0.88765 1.00000
  O13 O 0.88826 0.37399 0.47946 1.00000
  O14 O 0.37399 0.88826 0.97946 1.00000
  O15 O 0.34913 0.86048 0.49885 1.00000
  O16 O 0.86048 0.34913 0.99885 1.00000
  O17 O 0.60159 0.95207 0.42236 1.00000
  O18 O 0.95207 0.60159 0.92236 1.00000
  O19 O 0.35679 0.86573 0.26997 1.00000
  O20 O 0.86573 0.35679 0.76997 1.00000
  O21 O 0.37257 0.70526 0.71857 1.00000
  O22 O 0.70526 0.37257 0.21857 1.00000
  O23 O 0.98679 0.63117 0.40687 1.00000
  O24 O 0.63117 0.98679 0.90687 1.00000
  O25 O 0.09120 0.21961 0.62386 1.00000
  O26 O 0.21961 0.09120 0.12386 1.00000
  O27 O 0.41102 0.93624 0.76240 1.00000
  O28 O 0.93624 0.41102 0.26240 1.00000
  O29 O 0.21413 0.08668 0.62532 1.00000
  O30 O 0.08668 0.21413 0.12532 1.00000
  O31 O 0.69973 0.43069 0.45753 1.00000
  O32 O 0.43069 0.69973 0.95753 1.00000
  O33 O 0.58988 0.93827 0.17836 1.00000
  O34 O 0.93827 0.58988 0.67836 1.00000
  O35 O 0.62311 0.96982 0.67282 1.00000
  O36 O 0.96982 0.62311 0.17282 1.00000
  F1 F 0.73679 0.75066 0.53565 1.00000
  F2 F 0.75066 0.73679 0.03565 1.00000
  F3 F 0.74688 0.75638 0.32055 1.00000
  F4 F 0.75638 0.74688 0.82055 1.00000
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