Ca(AlH3)2

Alexandria ALEX

Alex-ID: agm078896587 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ca(AlH3)2

Alex-ID

agm078896587

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

985.35

Å³

晶胞参数 a

8.7295

晶胞参数 b

8.5903

晶胞参数 c

13.2664

α 角

82.08

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

Ca(AlH3)2

8.00 · 11.1%

16.00 · 22.2%

48.00 · 66.7%

能量与稳定性

凸包上方能量

0.0964

eV/atom

形成能

-0.2242

eV/atom

校正后总能量

-247.5977

原始总能量

-247.5977

电子结构

间接带隙

1.9102

直接带隙

1.9102

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_6543_spg14

分解产物

CaAlH5 AlH3 Al

计算时间

2025-05-29 03:39:35

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: agm078896587).

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 agm078896587
data_agm078896587
_cell_length_a     8.72954
_cell_length_b     8.59032
_cell_length_c     13.26635
_cell_angle_alpha  82.07936
_cell_angle_beta   89.99624
_cell_angle_gamma  90.00088
_cell_volume       985.34758
_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 0.96058 0.92509 0.72168 1.00000
  Ca2 Ca 0.46060 0.07491 0.52831 1.00000
  Ca3 Ca 0.47187 0.48821 0.28217 1.00000
  Ca4 Ca 0.97192 0.51180 0.96783 1.00000
  Ca5 Ca 0.52942 0.01125 0.96830 1.00000
  Ca6 Ca 0.02940 0.98874 0.28170 1.00000
  Ca7 Ca 0.04389 0.57408 0.52739 1.00000
  Ca8 Ca 0.54387 0.42593 0.72262 1.00000
  Al1 Al 0.78187 0.19775 0.06941 1.00000
  Al2 Al 0.80591 0.22229 0.87069 1.00000
  Al3 Al 0.72235 0.35187 0.53556 1.00000
  Al4 Al 0.72884 0.21672 0.37456 1.00000
  Al5 Al 0.22237 0.64813 0.71444 1.00000
  Al6 Al 0.22884 0.78331 0.87544 1.00000
  Al7 Al 0.28186 0.80224 0.18059 1.00000
  Al8 Al 0.30588 0.77772 0.37931 1.00000
  Al9 Al 0.77760 0.84937 0.53702 1.00000
  Al10 Al 0.69391 0.72376 0.87081 1.00000
  Al11 Al 0.71795 0.69737 0.06957 1.00000
  Al12 Al 0.77100 0.71707 0.37522 1.00000
  Al13 Al 0.21795 0.30263 0.18044 1.00000
  Al14 Al 0.27098 0.28289 0.87479 1.00000
  Al15 Al 0.27760 0.15066 0.71297 1.00000
  Al16 Al 0.19387 0.27622 0.37918 1.00000
  H1 H 0.11457 0.78892 0.41010 1.00000
  H2 H 0.39392 0.89739 0.09744 1.00000
  H3 H 0.40760 0.82229 0.89965 1.00000
  H4 H 0.11988 0.49197 0.69490 1.00000
  H5 H 0.90761 0.17777 0.35033 1.00000
  H6 H 0.61988 0.50801 0.55510 1.00000
  H7 H 0.61461 0.21109 0.83990 1.00000
  H8 H 0.89389 0.10259 0.15256 1.00000
  H9 H 0.18581 0.08122 0.41450 1.00000
  H10 H 0.11406 0.11994 0.65911 1.00000
  H11 H 0.36511 0.45301 0.85086 1.00000
  H12 H 0.39796 0.34640 0.15829 1.00000
  H13 H 0.86512 0.54696 0.39916 1.00000
  H14 H 0.89795 0.65360 0.09171 1.00000
  H15 H 0.68587 0.91877 0.83549 1.00000
  H16 H 0.61404 0.88006 0.59088 1.00000
  H17 H 0.81281 0.41757 0.83480 1.00000
  H18 H 0.88552 0.38293 0.58974 1.00000
  H19 H 0.63467 0.04694 0.39890 1.00000
  H20 H 0.60172 0.15455 0.09143 1.00000
  H21 H 0.13465 0.95309 0.85109 1.00000
  H22 H 0.10172 0.84545 0.15857 1.00000
  H23 H 0.31277 0.58244 0.41522 1.00000
  H24 H 0.38555 0.61707 0.66027 1.00000
  H25 H 0.88504 0.71229 0.83980 1.00000
  H26 H 0.60518 0.60201 0.15217 1.00000
  H27 H 0.59219 0.67843 0.35030 1.00000
  H28 H 0.87888 0.00675 0.55579 1.00000
  H29 H 0.09218 0.32151 0.89972 1.00000
  H30 H 0.37889 0.99326 0.69420 1.00000
  H31 H 0.38499 0.28769 0.41020 1.00000
  H32 H 0.10520 0.39799 0.09782 1.00000
  H33 H 0.60349 0.64574 0.78393 1.00000
  H34 H 0.10344 0.35424 0.46608 1.00000
  H35 H 0.84392 0.81117 0.27117 1.00000
  H36 H 0.34390 0.18876 0.97883 1.00000
  H37 H 0.79947 0.38800 0.07642 1.00000
  H38 H 0.29945 0.61199 0.17358 1.00000
  H39 H 0.63867 0.22970 0.63141 1.00000
  H40 H 0.13867 0.77031 0.61859 1.00000
  H41 H 0.20062 0.11261 0.17248 1.00000
  H42 H 0.70063 0.88740 0.07752 1.00000
  H43 H 0.36220 0.27188 0.61743 1.00000
  H44 H 0.86220 0.72813 0.63257 1.00000
  H45 H 0.39556 0.85577 0.46648 1.00000
  H46 H 0.89559 0.14427 0.78350 1.00000
  H47 H 0.15600 0.68985 0.97973 1.00000
  H48 H 0.65602 0.31020 0.27028 1.00000

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