CaAg3H4

Alexandria ALEX

Alex-ID: agm096163608 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

CaAg3H4

Alex-ID

agm096163608

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

425.55

Å³

晶胞参数 a

5.3894

晶胞参数 b

8.1324

晶胞参数 c

9.7668

α 角

94.79

β 角

88.23

γ 角

86.63

组成

元素组成（原子分数）

组成信息

化学式

CaAg3H4

4.00 · 12.5%

12.00 · 37.5%

16.00 · 50.0%

能量与稳定性

凸包上方能量

0.1845

eV/atom

形成能

-0.0825

eV/atom

校正后总能量

-96.6996

原始总能量

-96.6996

电子结构

间接带隙

0.9592

直接带隙

1.1336

费米能级态密度

-0.0428

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_2860_spg1

分解产物

CaH10 Ag CaH2

计算时间

2025-05-26 23:02:34

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: agm096163608).

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 agm096163608
data_agm096163608
_cell_length_a     5.38942
_cell_length_b     8.13239
_cell_length_c     9.76675
_cell_angle_alpha  94.79356
_cell_angle_beta   88.22648
_cell_angle_gamma  86.63118
_cell_volume       425.55445
_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 0.49117 0.32436 0.14116 1.00000
  Ca2 Ca 0.47823 0.55815 0.82358 1.00000
  Ca3 Ca 0.86924 0.85642 0.36363 1.00000
  Ca4 Ca 0.03372 0.22202 0.64967 1.00000
  Ag1 Ag 0.94006 0.62049 0.04544 1.00000
  Ag2 Ag 0.97159 0.24520 0.96603 1.00000
  Ag3 Ag 0.02385 0.28234 0.33456 1.00000
  Ag4 Ag 0.88037 0.86023 0.71846 1.00000
  Ag5 Ag 0.40035 0.90472 0.61267 1.00000
  Ag6 Ag 0.53274 0.20911 0.49458 1.00000
  Ag7 Ag 0.54053 0.16230 0.79884 1.00000
  Ag8 Ag 0.42531 0.73018 0.16608 1.00000
  Ag9 Ag 0.70119 0.95801 0.00674 1.00000
  Ag10 Ag 0.19985 0.91549 0.93905 1.00000
  Ag11 Ag 0.28977 0.58057 0.44842 1.00000
  Ag12 Ag 0.77828 0.53891 0.54605 1.00000
  H1 H 0.93917 0.74634 0.89206 1.00000
  H2 H 0.96677 0.52471 0.38539 1.00000
  H3 H 0.45479 0.44039 0.56926 1.00000
  H4 H 0.40472 0.94949 0.10875 1.00000
  H5 H 0.29343 0.56159 0.05441 1.00000
  H6 H 0.75783 0.43582 0.96488 1.00000
  H7 H 0.85287 0.13519 0.42433 1.00000
  H8 H 0.07704 0.93255 0.57073 1.00000
  H9 H 0.34931 0.19223 0.33611 1.00000
  H10 H 0.67507 0.76146 0.55357 1.00000
  H11 H 0.74018 0.64300 0.20503 1.00000
  H12 H 0.27142 0.30544 0.87032 1.00000
  H13 H 0.04421 0.30190 0.15058 1.00000
  H14 H 0.45182 0.84903 0.80871 1.00000
  H15 H 0.29070 0.76451 0.33907 1.00000
  H16 H 0.87444 0.48784 0.71183 1.00000

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