K5Nd(CO3)4

Alexandria ALEX

Alex-ID: agm021124011 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K5Nd(CO3)4

Alex-ID

agm021124011

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,438.74

Å³

晶胞参数 a

11.0020

晶胞参数 b

9.4276

晶胞参数 c

13.8719

α 角

89.32

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

K5Nd(CO3)4

20.00 · 22.7%

4.00 · 4.5%

16.00 · 18.2%

48.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3349

eV/atom

校正后总能量

-632.1813

原始总能量

-598.4713

电子结构

间接带隙

3.7929

直接带隙

3.7935

费米能级态密度

0.0000

总磁矩

0.1959

μB

其他信息

原型 ID

AB4C5D12_9_spg14

分解产物

K5Nd(CO3)4

计算时间

2024-09-26 08:14:43.428127

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: agm021124011).

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 agm021124011
data_agm021124011
_cell_length_a     11.00204
_cell_length_b     9.42762
_cell_length_c     13.87193
_cell_angle_alpha  89.32002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1438.73833
_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 0.39359 0.05768 0.09712 1.00000
  K2 K 0.62535 0.28185 0.78145 1.00000
  K3 K 0.16587 0.53498 0.38611 1.00000
  K4 K 0.07914 0.90584 0.59888 1.00000
  K5 K 0.13511 0.90834 0.90045 1.00000
  K6 K 0.87465 0.78185 0.78145 1.00000
  K7 K 0.92086 0.09416 0.40112 1.00000
  K8 K 0.12535 0.21815 0.21855 1.00000
  K9 K 0.36489 0.40834 0.90045 1.00000
  K10 K 0.33413 0.03498 0.38611 1.00000
  K11 K 0.89359 0.44232 0.90288 1.00000
  K12 K 0.86489 0.09166 0.09955 1.00000
  K13 K 0.42086 0.40584 0.59888 1.00000
  K14 K 0.57914 0.59416 0.40112 1.00000
  K15 K 0.10641 0.55768 0.09712 1.00000
  K16 K 0.83413 0.46502 0.61389 1.00000
  K17 K 0.37465 0.71815 0.21855 1.00000
  K18 K 0.66587 0.96502 0.61389 1.00000
  K19 K 0.60641 0.94232 0.90288 1.00000
  K20 K 0.63511 0.59166 0.09955 1.00000
  Nd1 Nd 0.62504 0.23338 0.27411 1.00000
  Nd2 Nd 0.37496 0.76662 0.72589 1.00000
  Nd3 Nd 0.87496 0.73338 0.27411 1.00000
  Nd4 Nd 0.12504 0.26662 0.72589 1.00000
  C1 C 0.12864 0.25489 0.51284 1.00000
  C2 C 0.62864 0.24511 0.48716 1.00000
  C3 C 0.38988 0.37637 0.23881 1.00000
  C4 C 0.61572 0.26236 0.01675 1.00000
  C5 C 0.14216 0.58730 0.73492 1.00000
  C6 C 0.85784 0.41270 0.26508 1.00000
  C7 C 0.87136 0.74511 0.48716 1.00000
  C8 C 0.37136 0.75489 0.51284 1.00000
  C9 C 0.35784 0.08730 0.73492 1.00000
  C10 C 0.61012 0.62363 0.76119 1.00000
  C11 C 0.88428 0.76236 0.01675 1.00000
  C12 C 0.64216 0.91270 0.26508 1.00000
  C13 C 0.88988 0.12363 0.76119 1.00000
  C14 C 0.11572 0.23764 0.98325 1.00000
  C15 C 0.11012 0.87637 0.23881 1.00000
  C16 C 0.38428 0.73764 0.98325 1.00000
  O1 O 0.18235 0.13562 0.01576 1.00000
  O2 O 0.13363 0.28773 0.89458 1.00000
  O3 O 0.36637 0.78773 0.89458 1.00000
  O4 O 0.14314 0.72471 0.73796 1.00000
  O5 O 0.25393 0.01992 0.73659 1.00000
  O6 O 0.24607 0.51992 0.73659 1.00000
  O7 O 0.00666 0.94609 0.23764 1.00000
  O8 O 0.68963 0.14657 0.44209 1.00000
  O9 O 0.64314 0.77529 0.26204 1.00000
  O10 O 0.03143 0.29491 0.03544 1.00000
  O11 O 0.46857 0.79491 0.03544 1.00000
  O12 O 0.50666 0.55391 0.76236 1.00000
  O13 O 0.04190 0.51516 0.72993 1.00000
  O14 O 0.85700 0.76869 0.57721 1.00000
  O15 O 0.64300 0.26869 0.57721 1.00000
  O16 O 0.18963 0.35343 0.55791 1.00000
  O17 O 0.31037 0.85343 0.55791 1.00000
  O18 O 0.85686 0.27529 0.26204 1.00000
  O19 O 0.60263 0.76205 0.75115 1.00000
  O20 O 0.96857 0.70509 0.96456 1.00000
  O21 O 0.05086 0.18129 0.56563 1.00000
  O22 O 0.49334 0.44609 0.23764 1.00000
  O23 O 0.45810 0.01516 0.72993 1.00000
  O24 O 0.81037 0.64657 0.44209 1.00000
  O25 O 0.28748 0.44015 0.23107 1.00000
  O26 O 0.78748 0.05985 0.76893 1.00000
  O27 O 0.94914 0.81871 0.43437 1.00000
  O28 O 0.31765 0.63562 0.01576 1.00000
  O29 O 0.53143 0.20509 0.96456 1.00000
  O30 O 0.86637 0.71227 0.10542 1.00000
  O31 O 0.14300 0.23131 0.42279 1.00000
  O32 O 0.10263 0.73795 0.24885 1.00000
  O33 O 0.21252 0.94015 0.23107 1.00000
  O34 O 0.95810 0.48484 0.27007 1.00000
  O35 O 0.35686 0.22471 0.73796 1.00000
  O36 O 0.81765 0.86438 0.98424 1.00000
  O37 O 0.99334 0.05391 0.76236 1.00000
  O38 O 0.35700 0.73131 0.42279 1.00000
  O39 O 0.63363 0.21227 0.10542 1.00000
  O40 O 0.39737 0.23795 0.24885 1.00000
  O41 O 0.71252 0.55985 0.76893 1.00000
  O42 O 0.55086 0.31871 0.43437 1.00000
  O43 O 0.54190 0.98484 0.27007 1.00000
  O44 O 0.74607 0.98008 0.26341 1.00000
  O45 O 0.44914 0.68129 0.56563 1.00000
  O46 O 0.68235 0.36438 0.98424 1.00000
  O47 O 0.75393 0.48008 0.26341 1.00000
  O48 O 0.89737 0.26205 0.75115 1.00000

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