CeH12(NO7)2

Alexandria ALEX

Alex-ID: agm006397124 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

CeH12(NO7)2

Alex-ID

agm006397124

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

666.12

Å³

晶胞参数 a

7.8948

晶胞参数 b

7.9058

晶胞参数 c

11.7507

α 角

89.68

β 角

89.67

γ 角

65.27

组成

元素组成（原子分数）

组成信息

化学式

CeH12(NO7)2

2.00 · 3.4%

24.00 · 41.4%

4.00 · 6.9%

28.00 · 48.3%

能量与稳定性

凸包上方能量

0.0872

eV/atom

形成能

-1.4001

eV/atom

校正后总能量

-341.4680

原始总能量

-321.8039

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

22.6447

总磁矩

2.2325

μB

其他信息

原型 ID

AB2C12D14_10_spg36

分解产物

H7NO6 H3NO4 CeO2 CeO4

计算时间

2024-12-06 14:47:25

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: agm006397124).

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 agm006397124
data_agm006397124
_cell_length_a     7.89485
_cell_length_b     7.90583
_cell_length_c     11.75067
_cell_angle_alpha  89.67608
_cell_angle_beta   89.66891
_cell_angle_gamma  65.26634
_cell_volume       666.12362
_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
  Ce1 Ce 0.13361 0.86571 0.24685 1.00000
  Ce2 Ce 0.86571 0.13360 0.74690 1.00000
  H1 H 0.92884 0.61829 0.32139 1.00000
  H2 H 0.37721 0.07424 0.32346 1.00000
  H3 H 0.07411 0.37684 0.82326 1.00000
  H4 H 0.61792 0.92874 0.82166 1.00000
  H5 H 0.87626 0.66855 0.18715 1.00000
  H6 H 0.32701 0.12658 0.18934 1.00000
  H7 H 0.12682 0.32710 0.68907 1.00000
  H8 H 0.66875 0.87655 0.68744 1.00000
  H9 H 0.74334 0.53352 0.07509 1.00000
  H10 H 0.46569 0.25625 0.07656 1.00000
  H11 H 0.25708 0.46609 0.57668 1.00000
  H12 H 0.53402 0.74433 0.57506 1.00000
  H13 H 0.26286 0.31402 0.02464 1.00000
  H14 H 0.68529 0.73718 0.02387 1.00000
  H15 H 0.73801 0.68635 0.52396 1.00000
  H16 H 0.31501 0.26355 0.52467 1.00000
  H17 H 0.84632 0.43091 0.42812 1.00000
  H18 H 0.56848 0.15614 0.42510 1.00000
  H19 H 0.15586 0.56729 0.92516 1.00000
  H20 H 0.42962 0.84617 0.92806 1.00000
  H21 H 0.01909 0.45356 0.48747 1.00000
  H22 H 0.54737 0.98278 0.48623 1.00000
  H23 H 0.98199 0.54646 0.98612 1.00000
  H24 H 0.45272 0.01838 0.98752 1.00000
  N1 N 0.48862 0.51314 0.33747 1.00000
  N2 N 0.51259 0.48804 0.83737 1.00000
  N3 N 0.79911 0.20026 0.13754 1.00000
  N4 N 0.20065 0.79943 0.63756 1.00000
  O1 O 0.62874 0.37319 0.37135 1.00000
  O2 O 0.37231 0.62790 0.87118 1.00000
  O3 O 0.66242 0.33649 0.09555 1.00000
  O4 O 0.33717 0.66301 0.59559 1.00000
  O5 O 0.33471 0.50355 0.32014 1.00000
  O6 O 0.49773 0.66718 0.31950 1.00000
  O7 O 0.66682 0.49725 0.81954 1.00000
  O8 O 0.50314 0.33428 0.81997 1.00000
  O9 O 0.95128 0.21190 0.15702 1.00000
  O10 O 0.78573 0.05031 0.16230 1.00000
  O11 O 0.05030 0.78617 0.66192 1.00000
  O12 O 0.21238 0.95126 0.65746 1.00000
  O13 O 0.05713 0.93663 0.39378 1.00000
  O14 O 0.93709 0.05750 0.89382 1.00000
  O15 O 0.21307 0.79134 0.10052 1.00000
  O16 O 0.79090 0.21282 0.60060 1.00000
  O17 O 0.94902 0.68363 0.25286 1.00000
  O18 O 0.30964 0.05579 0.25608 1.00000
  O19 O 0.05572 0.30969 0.75568 1.00000
  O20 O 0.68371 0.94896 0.75334 1.00000
  O21 O 0.78777 0.63187 0.06446 1.00000
  O22 O 0.36744 0.21183 0.06591 1.00000
  O23 O 0.21261 0.36802 0.56587 1.00000
  O24 O 0.63248 0.78874 0.56448 1.00000
  O25 O 0.89946 0.52022 0.44416 1.00000
  O26 O 0.47951 0.10294 0.44338 1.00000
  O27 O 0.10243 0.47856 0.94339 1.00000
  O28 O 0.51928 0.89890 0.94418 1.00000

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