CaH8(NO5)2

Alexandria ALEX

Alex-ID: agm005234937 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

CaH8(NO5)2

Alex-ID

agm005234937

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

839.43

Å³

晶胞参数 a

9.3254

晶胞参数 b

6.2548

晶胞参数 c

15.0665

α 角

72.78

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

CaH8(NO5)2

4.00 · 4.8%

32.00 · 38.1%

8.00 · 9.5%

40.00 · 47.6%

能量与稳定性

凸包上方能量

0.0179

eV/atom

形成能

-1.4594

eV/atom

校正后总能量

-496.2161

原始总能量

-468.1245

电子结构

间接带隙

3.5413

直接带隙

3.5421

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8D10_34_spg14

分解产物

Ca(NO3)2 H2O

计算时间

2024-10-05 14:12:55

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: agm005234937).

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 agm005234937
data_agm005234937
_cell_length_a     9.32545
_cell_length_b     6.25476
_cell_length_c     15.06649
_cell_angle_alpha  72.78297
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       839.42633
_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
  Ca1 Ca 0.41120 0.81736 0.63766 1.00000
  Ca2 Ca 0.08880 0.81736 0.13766 1.00000
  Ca3 Ca 0.58880 0.18264 0.36234 1.00000
  Ca4 Ca 0.91120 0.18264 0.86234 1.00000
  H1 H 0.27574 0.26157 0.11218 1.00000
  H2 H 0.36401 0.54301 0.15115 1.00000
  H3 H 0.64443 0.89385 0.93611 1.00000
  H4 H 0.60462 0.91639 0.22732 1.00000
  H5 H 0.10462 0.08361 0.27268 1.00000
  H6 H 0.58474 0.58351 0.52342 1.00000
  H7 H 0.68284 0.34454 0.95211 1.00000
  H8 H 0.38400 0.54307 0.37196 1.00000
  H9 H 0.35557 0.10615 0.06389 1.00000
  H10 H 0.88400 0.45693 0.12804 1.00000
  H11 H 0.14443 0.10615 0.56389 1.00000
  H12 H 0.44266 0.99030 0.22460 1.00000
  H13 H 0.31716 0.65546 0.04789 1.00000
  H14 H 0.22426 0.26157 0.61218 1.00000
  H15 H 0.86401 0.45699 0.34885 1.00000
  H16 H 0.11600 0.54307 0.87196 1.00000
  H17 H 0.77574 0.73843 0.38782 1.00000
  H18 H 0.85557 0.89385 0.43611 1.00000
  H19 H 0.72426 0.73843 0.88782 1.00000
  H20 H 0.91526 0.58351 0.02342 1.00000
  H21 H 0.89538 0.91639 0.72732 1.00000
  H22 H 0.81716 0.34454 0.45211 1.00000
  H23 H 0.63599 0.45699 0.84885 1.00000
  H24 H 0.55734 0.00970 0.77540 1.00000
  H25 H 0.94266 0.00970 0.27540 1.00000
  H26 H 0.08474 0.41649 0.97658 1.00000
  H27 H 0.41526 0.41649 0.47658 1.00000
  H28 H 0.05734 0.99030 0.72460 1.00000
  H29 H 0.61600 0.45693 0.62804 1.00000
  H30 H 0.18284 0.65546 0.54789 1.00000
  H31 H 0.13599 0.54301 0.65115 1.00000
  H32 H 0.39538 0.08361 0.77268 1.00000
  N1 N 0.37676 0.53675 0.83614 1.00000
  N2 N 0.87676 0.46325 0.66386 1.00000
  N3 N 0.62324 0.46325 0.16386 1.00000
  N4 N 0.73396 0.00355 0.58757 1.00000
  N5 N 0.76604 0.00355 0.08757 1.00000
  N6 N 0.26604 0.99645 0.41243 1.00000
  N7 N 0.12324 0.53675 0.33614 1.00000
  N8 N 0.23396 0.99645 0.91243 1.00000
  O1 O 0.64991 0.08873 0.05105 1.00000
  O2 O 0.47241 0.04389 0.73537 1.00000
  O3 O 0.38069 0.43817 0.92071 1.00000
  O4 O 0.95760 0.54572 0.08525 1.00000
  O5 O 0.72886 0.87604 0.66971 1.00000
  O6 O 0.72081 0.43474 0.89115 1.00000
  O7 O 0.35009 0.91127 0.94895 1.00000
  O8 O 0.21086 0.10202 0.61461 1.00000
  O9 O 0.23267 0.64780 0.29701 1.00000
  O10 O 0.52759 0.95611 0.26463 1.00000
  O11 O 0.77919 0.43474 0.39115 1.00000
  O12 O 0.54240 0.54572 0.58525 1.00000
  O13 O 0.11665 0.95521 0.95949 1.00000
  O14 O 0.85009 0.08873 0.55105 1.00000
  O15 O 0.11931 0.43817 0.42071 1.00000
  O16 O 0.04240 0.45428 0.91475 1.00000
  O17 O 0.01518 0.53296 0.28329 1.00000
  O18 O 0.26733 0.64780 0.79701 1.00000
  O19 O 0.38335 0.95521 0.45949 1.00000
  O20 O 0.14991 0.91127 0.44895 1.00000
  O21 O 0.02759 0.04389 0.23537 1.00000
  O22 O 0.61931 0.56183 0.07929 1.00000
  O23 O 0.76733 0.35220 0.70299 1.00000
  O24 O 0.97241 0.95611 0.76463 1.00000
  O25 O 0.71086 0.89798 0.88539 1.00000
  O26 O 0.88069 0.56183 0.57929 1.00000
  O27 O 0.28914 0.10202 0.11461 1.00000
  O28 O 0.88335 0.04479 0.04051 1.00000
  O29 O 0.77114 0.87604 0.16971 1.00000
  O30 O 0.27919 0.56526 0.10885 1.00000
  O31 O 0.45760 0.45428 0.41475 1.00000
  O32 O 0.51518 0.46704 0.21671 1.00000
  O33 O 0.48482 0.53296 0.78329 1.00000
  O34 O 0.22081 0.56526 0.60885 1.00000
  O35 O 0.22886 0.12396 0.83029 1.00000
  O36 O 0.98482 0.46704 0.71671 1.00000
  O37 O 0.73267 0.35220 0.20299 1.00000
  O38 O 0.27114 0.12396 0.33029 1.00000
  O39 O 0.61665 0.04479 0.54051 1.00000
  O40 O 0.78914 0.89798 0.38539 1.00000

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