K3NdH12(CO5)3

Alexandria ALEX

Alex-ID: agm006307690 · 空间群: P6_3 (#173)

Alexandria Database API

基础信息

化学式

K3NdH12(CO5)3

Alex-ID

agm006307690

元素数

位点数

空间群

P6_3 (#173)

晶系

hexagonal

体积

808.68

Å³

晶胞参数 a

12.4392

晶胞参数 b

12.4392

晶胞参数 c

6.0348

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

K3NdH12(CO5)3

6.00 · 8.8%

2.00 · 2.9%

24.00 · 35.3%

6.00 · 8.8%

30.00 · 44.1%

能量与稳定性

凸包上方能量

0.0133

eV/atom

形成能

-1.8502

eV/atom

校正后总能量

-423.8124

原始总能量

-402.7437

电子结构

间接带隙

4.5199

直接带隙

4.5509

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB3C3D12E15_0_spg173

分解产物

K5NdH4(C2O7)2 KNd(CO3)2 H2O

计算时间

2025-03-25 08:24:54

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: agm006307690).

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 agm006307690
data_agm006307690
_cell_length_a     12.43919
_cell_length_b     12.43919
_cell_length_c     6.03478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       808.67867
_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 0.34888 0.35061 0.34129 1.00000
  K2 K 0.64939 0.99827 0.34129 1.00000
  K3 K 0.00173 0.65112 0.34129 1.00000
  K4 K 0.65112 0.64939 0.84129 1.00000
  K5 K 0.99827 0.34888 0.84129 1.00000
  K6 K 0.35061 0.00173 0.84129 1.00000
  Nd1 Nd 0.33333 0.66667 0.61459 1.00000
  Nd2 Nd 0.66667 0.33333 0.11459 1.00000
  H1 H 0.31358 0.87813 0.34654 1.00000
  H2 H 0.94868 0.86452 0.55629 1.00000
  H3 H 0.76372 0.92816 0.91976 1.00000
  H4 H 0.56455 0.68642 0.34654 1.00000
  H5 H 0.43545 0.31358 0.84654 1.00000
  H6 H 0.12187 0.43545 0.34654 1.00000
  H7 H 0.87813 0.56455 0.84654 1.00000
  H8 H 0.26552 0.76835 0.16709 1.00000
  H9 H 0.50283 0.73448 0.16709 1.00000
  H10 H 0.86452 0.91584 0.05629 1.00000
  H11 H 0.23628 0.07184 0.41976 1.00000
  H12 H 0.68642 0.12187 0.84654 1.00000
  H13 H 0.13548 0.08416 0.55629 1.00000
  H14 H 0.73448 0.23165 0.66709 1.00000
  H15 H 0.08416 0.94868 0.05629 1.00000
  H16 H 0.91584 0.05132 0.55629 1.00000
  H17 H 0.16443 0.23628 0.91976 1.00000
  H18 H 0.23165 0.49717 0.16709 1.00000
  H19 H 0.76835 0.50283 0.66709 1.00000
  H20 H 0.83557 0.76372 0.41976 1.00000
  H21 H 0.05132 0.13548 0.05629 1.00000
  H22 H 0.49717 0.26552 0.66709 1.00000
  H23 H 0.07184 0.83557 0.91976 1.00000
  H24 H 0.92816 0.16443 0.41976 1.00000
  C1 C 0.54793 0.87939 0.82104 1.00000
  C2 C 0.33146 0.45207 0.82104 1.00000
  C3 C 0.45207 0.12061 0.32104 1.00000
  C4 C 0.12061 0.66854 0.82104 1.00000
  C5 C 0.87939 0.33146 0.32104 1.00000
  C6 C 0.66854 0.54793 0.32104 1.00000
  O1 O 0.32066 0.34932 0.89236 1.00000
  O2 O 0.50487 0.71811 0.32922 1.00000
  O3 O 0.51861 0.10591 0.17114 1.00000
  O4 O 0.58730 0.48139 0.17114 1.00000
  O5 O 0.21324 0.49513 0.32922 1.00000
  O6 O 0.25820 0.49253 0.89260 1.00000
  O7 O 0.89409 0.41270 0.17114 1.00000
  O8 O 0.78676 0.50487 0.82922 1.00000
  O9 O 0.89352 0.07282 0.41488 1.00000
  O10 O 0.34932 0.02866 0.39236 1.00000
  O11 O 0.76568 0.25820 0.39260 1.00000
  O12 O 0.49513 0.28189 0.82922 1.00000
  O13 O 0.97134 0.32066 0.39236 1.00000
  O14 O 0.65068 0.97134 0.89236 1.00000
  O15 O 0.50747 0.76568 0.89260 1.00000
  O16 O 0.10591 0.58730 0.67114 1.00000
  O17 O 0.17930 0.10648 0.41488 1.00000
  O18 O 0.07282 0.17930 0.91488 1.00000
  O19 O 0.23432 0.74180 0.89260 1.00000
  O20 O 0.49253 0.23432 0.39260 1.00000
  O21 O 0.02866 0.67934 0.89236 1.00000
  O22 O 0.28189 0.78676 0.32922 1.00000
  O23 O 0.74180 0.50747 0.39260 1.00000
  O24 O 0.41270 0.51861 0.67114 1.00000
  O25 O 0.48139 0.89409 0.67114 1.00000
  O26 O 0.71811 0.21324 0.82922 1.00000
  O27 O 0.82070 0.89352 0.91488 1.00000
  O28 O 0.10648 0.92718 0.91488 1.00000
  O29 O 0.92718 0.82070 0.41488 1.00000
  O30 O 0.67934 0.65068 0.39236 1.00000

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