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K4TbC3O9F

Alexandria ALEX

Alex-ID: agm010673000 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
K4TbC3O9F
Alex-ID
agm010673000
元素数
5
位点数
72
空间群
Cc (#9)
晶系
monoclinic
体积
1,183.52
ų
晶胞参数 a
9.6554
Å
晶胞参数 b
9.6554
Å
晶胞参数 c
16.2055
Å
α 角
84.01
°
β 角
84.01
°
γ 角
126.37
°

组成

元素组成（原子分数）
组成信息
化学式
K4TbC3O9F
K
16.00 · 22.2%
Tb
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
0.0052
eV/atom
形成能
-2.4782
eV/atom
校正后总能量
-509.4576
eV
原始总能量
-484.1752
eV

电子结构

间接带隙
3.9885
eV
直接带隙
3.9903
eV
费米能级态密度
0.0000
总磁矩
0.2162
μB

其他信息

原型 ID

ABC3D4E9_0_spg9

分解产物

K5Tb(CO3)4 K2TbF5 K4Tb2C3O9F4

计算时间

2024-08-25 00:06:22.183113

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: agm010673000).

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 agm010673000
data_agm010673000
_cell_length_a     9.65544
_cell_length_b     9.65544
_cell_length_c     16.20549
_cell_angle_alpha  84.00707
_cell_angle_beta   84.00707
_cell_angle_gamma  126.36713
_cell_volume       1183.51981
_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 0.42385 0.39545 0.80285 1.00000
  K2 K 0.39545 0.42385 0.30285 1.00000
  K3 K 0.46156 0.83538 0.38097 1.00000
  K4 K 0.83538 0.46156 0.88097 1.00000
  K5 K 0.45038 0.80163 0.89794 1.00000
  K6 K 0.80163 0.45038 0.39794 1.00000
  K7 K 0.15931 0.93696 0.47296 1.00000
  K8 K 0.93696 0.15931 0.97296 1.00000
  K9 K 0.12526 0.92477 0.72947 1.00000
  K10 K 0.92477 0.12526 0.22947 1.00000
  K11 K 0.92046 0.15054 0.72506 1.00000
  K12 K 0.15054 0.92046 0.22506 1.00000
  K13 K 0.92909 0.15571 0.47511 1.00000
  K14 K 0.15571 0.92909 0.97511 1.00000
  K15 K 0.83557 0.48874 0.62843 1.00000
  K16 K 0.48874 0.83557 0.12843 1.00000
  Tb1 Tb 0.46519 0.85505 0.64820 1.00000
  Tb2 Tb 0.85505 0.46519 0.14820 1.00000
  Tb3 Tb 0.40224 0.43135 0.55241 1.00000
  Tb4 Tb 0.43135 0.40224 0.05241 1.00000
  C1 C 0.74994 0.77062 0.62293 1.00000
  C2 C 0.77062 0.74994 0.12293 1.00000
  C3 C 0.19141 0.55870 0.77018 1.00000
  C4 C 0.55870 0.19141 0.27018 1.00000
  C5 C 0.51861 0.15168 0.55900 1.00000
  C6 C 0.15168 0.51861 0.05900 1.00000
  C7 C 0.76196 0.76771 0.39638 1.00000
  C8 C 0.76771 0.76196 0.89638 1.00000
  C9 C 0.12246 0.52563 0.28148 1.00000
  C10 C 0.52563 0.12246 0.78148 1.00000
  C11 C 0.20187 0.56516 0.54215 1.00000
  C12 C 0.56516 0.20187 0.04215 1.00000
  O1 O 0.61650 0.60766 0.62535 1.00000
  O2 O 0.60766 0.61650 0.12535 1.00000
  O3 O 0.60594 0.61386 0.42743 1.00000
  O4 O 0.61386 0.60594 0.92743 1.00000
  O5 O 0.72204 0.88853 0.62507 1.00000
  O6 O 0.88853 0.72204 0.12507 1.00000
  O7 O 0.37145 0.67119 0.54929 1.00000
  O8 O 0.67119 0.37145 0.04929 1.00000
  O9 O 0.35899 0.62972 0.76509 1.00000
  O10 O 0.62972 0.35899 0.26509 1.00000
  O11 O 0.90488 0.81581 0.61922 1.00000
  O12 O 0.81581 0.90488 0.11922 1.00000
  O13 O 0.64345 0.13710 0.53975 1.00000
  O14 O 0.13710 0.64345 0.03975 1.00000
  O15 O 0.13171 0.62881 0.50992 1.00000
  O16 O 0.62881 0.13171 0.00992 1.00000
  O17 O 0.12505 0.39886 0.56693 1.00000
  O18 O 0.39886 0.12505 0.06693 1.00000
  O19 O 0.15943 0.64898 0.71987 1.00000
  O20 O 0.64898 0.15943 0.21987 1.00000
  O21 O 0.28955 0.63458 0.27612 1.00000
  O22 O 0.63458 0.28955 0.77612 1.00000
  O23 O 0.36240 0.00759 0.59535 1.00000
  O24 O 0.00759 0.36240 0.09535 1.00000
  O25 O 0.77170 0.90730 0.37996 1.00000
  O26 O 0.90730 0.77170 0.87996 1.00000
  O27 O 0.04519 0.57753 0.23738 1.00000
  O28 O 0.57753 0.04519 0.73738 1.00000
  O29 O 0.90071 0.77506 0.38196 1.00000
  O30 O 0.77506 0.90071 0.88196 1.00000
  O31 O 0.54957 0.30242 0.54408 1.00000
  O32 O 0.30242 0.54957 0.04408 1.00000
  O33 O 0.06985 0.41272 0.82048 1.00000
  O34 O 0.41272 0.06985 0.32048 1.00000
  O35 O 0.02568 0.36972 0.32798 1.00000
  O36 O 0.36972 0.02568 0.82798 1.00000
  F1 F 0.25675 0.25681 0.46620 1.00000
  F2 F 0.25681 0.25675 0.96620 1.00000
  F3 F 0.25409 0.25563 0.67772 1.00000
  F4 F 0.25563 0.25409 0.17772 1.00000
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