K4Nd2C3O9F4

Alexandria ALEX

Alex-ID: agm010232131 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

K4Nd2C3O9F4

Alex-ID

agm010232131

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

343.19

Å³

晶胞参数 a

7.0504

晶胞参数 b

7.0504

晶胞参数 c

7.1380

α 角

80.67

β 角

80.67

γ 角

82.05

组成

元素组成（原子分数）

组成信息

化学式

K4Nd2C3O9F4

4.00 · 18.2%

2.00 · 9.1%

3.00 · 13.6%

9.00 · 40.9%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.0014

eV/atom

形成能

-2.8439

eV/atom

校正后总能量

-154.4974

原始总能量

-148.1768

电子结构

间接带隙

4.8701

直接带隙

4.8759

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4D4E9_0_spg5

分解产物

K4Nd2C3O9F4

计算时间

2024-11-01 15:49:22.137058

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: agm010232131).

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 agm010232131
data_agm010232131
_cell_length_a     7.05036
_cell_length_b     7.05036
_cell_length_c     7.13797
_cell_angle_alpha  80.66960
_cell_angle_beta   80.66960
_cell_angle_gamma  82.05301
_cell_volume       343.19316
_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 0.87243 0.49551 0.61514 1.00000
  K2 K 0.14742 0.85258 0.00000 1.00000
  K3 K 0.50449 0.12757 0.38486 1.00000
  K4 K 0.00078 0.99922 0.50000 1.00000
  Nd1 Nd 0.35114 0.35910 0.85468 1.00000
  Nd2 Nd 0.64090 0.64886 0.14532 1.00000
  C1 C 0.66233 0.02312 0.87204 1.00000
  C2 C 0.35145 0.64855 0.50000 1.00000
  C3 C 0.97688 0.33767 0.12796 1.00000
  O1 O 0.11175 0.19550 0.12105 1.00000
  O2 O 0.66380 0.17306 0.73872 1.00000
  O3 O 0.21354 0.64812 0.64507 1.00000
  O4 O 0.35188 0.78646 0.35493 1.00000
  O5 O 0.80450 0.88825 0.87895 1.00000
  O6 O 0.82694 0.33620 0.26128 1.00000
  O7 O 0.50822 0.01075 0.00240 1.00000
  O8 O 0.49187 0.50813 0.50000 1.00000
  O9 O 0.98925 0.49178 0.99760 1.00000
  F1 F 0.20776 0.18639 0.67992 1.00000
  F2 F 0.81361 0.79224 0.32008 1.00000
  F3 F 0.56327 0.60401 0.84740 1.00000
  F4 F 0.39599 0.43673 0.15260 1.00000

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