KNdCO3F2

Alexandria ALEX

Alex-ID: agm010865801 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

KNdCO3F2

Alex-ID

agm010865801

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

499.76

Å³

晶胞参数 a

6.6382

晶胞参数 b

7.4051

晶胞参数 c

10.1667

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KNdCO3F2

4.00 · 12.5%

12.00 · 37.5%

8.00 · 25.0%

能量与稳定性

凸包上方能量

0.0050

eV/atom

形成能

-3.0926

eV/atom

校正后总能量

-230.2208

原始总能量

-221.7933

电子结构

间接带隙

4.8868

直接带隙

5.0811

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E3_48_spg62

分解产物

KNdF4 KNd(CO3)2

计算时间

2025-02-28 12:15:27

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: agm010865801).

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 agm010865801
data_agm010865801
_cell_length_a     6.63815
_cell_length_b     7.40512
_cell_length_c     10.16668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       499.75652
_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 0.14975 0.25000 0.20930 1.00000
  K2 K 0.64975 0.25000 0.29070 1.00000
  K3 K 0.85025 0.75000 0.79070 1.00000
  K4 K 0.35025 0.75000 0.70930 1.00000
  Nd1 Nd 0.49387 0.75000 0.08099 1.00000
  Nd2 Nd 0.99387 0.75000 0.41901 1.00000
  Nd3 Nd 0.00613 0.25000 0.58099 1.00000
  Nd4 Nd 0.50613 0.25000 0.91901 1.00000
  C1 C 0.54509 0.75000 0.42578 1.00000
  C2 C 0.95491 0.25000 0.92578 1.00000
  C3 C 0.04509 0.75000 0.07422 1.00000
  C4 C 0.45491 0.25000 0.57422 1.00000
  O1 O 0.16224 0.75000 0.97170 1.00000
  O2 O 0.14714 0.25000 0.93728 1.00000
  O3 O 0.64714 0.25000 0.56272 1.00000
  O4 O 0.35286 0.75000 0.43728 1.00000
  O5 O 0.33776 0.25000 0.47170 1.00000
  O6 O 0.36632 0.25000 0.69014 1.00000
  O7 O 0.85286 0.75000 0.06272 1.00000
  O8 O 0.86632 0.25000 0.80986 1.00000
  O9 O 0.13368 0.75000 0.19014 1.00000
  O10 O 0.83776 0.25000 0.02830 1.00000
  O11 O 0.66224 0.75000 0.52830 1.00000
  O12 O 0.63368 0.75000 0.30986 1.00000
  F1 F 0.04729 0.93940 0.61649 1.00000
  F2 F 0.54729 0.56060 0.88351 1.00000
  F3 F 0.04729 0.56060 0.61649 1.00000
  F4 F 0.45271 0.43940 0.11649 1.00000
  F5 F 0.54729 0.93940 0.88351 1.00000
  F6 F 0.95271 0.43940 0.38351 1.00000
  F7 F 0.45271 0.06060 0.11649 1.00000
  F8 F 0.95271 0.06060 0.38351 1.00000

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