CaSc(H3Au)2

Alexandria ALEX

Alex-ID: agm007765477 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaSc(H3Au)2

Alex-ID

agm007765477

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

222.34

Å³

晶胞参数 a

6.3300

晶胞参数 b

6.2103

晶胞参数 c

7.4490

α 角

93.71

β 角

124.34

γ 角

106.47

组成

元素组成（原子分数）

组成信息

化学式

CaSc(H3Au)2

2.00 · 10.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1241

eV/atom

形成能

-0.3648

eV/atom

校正后总能量

-75.9492

原始总能量

-75.9492

电子结构

间接带隙

0.0000

直接带隙

0.2305

费米能级态密度

2.9733

总磁矩

0.0002

μB

其他信息

原型 ID

ABC2D6_1054_spg15

分解产物

Ca2Au7 ScH3 CaH10 CaH2

计算时间

2025-05-28 02:05:09

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: agm007765477).

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 agm007765477
data_agm007765477
_cell_length_a     6.32996
_cell_length_b     6.21032
_cell_length_c     7.44904
_cell_angle_alpha  93.70754
_cell_angle_beta   124.34037
_cell_angle_gamma  106.47148
_cell_volume       222.34279
_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 0.41307 0.03212 0.19414 1.00000
  Ca2 Ca 0.58696 0.96789 0.80590 1.00000
  Sc1 Sc 0.86254 0.54534 0.24813 1.00000
  Sc2 Sc 0.13746 0.45469 0.75187 1.00000
  H1 H 0.95925 0.92420 0.13502 1.00000
  H2 H 0.25328 0.72974 0.33551 1.00000
  H3 H 0.04072 0.07572 0.86502 1.00000
  H4 H 0.74669 0.27022 0.66443 1.00000
  H5 H 0.63975 0.21746 0.06531 1.00000
  H6 H 0.72445 0.76186 0.34249 1.00000
  H7 H 0.36025 0.78256 0.93469 1.00000
  H8 H 0.27562 0.23825 0.65752 1.00000
  H9 H 0.83346 0.33411 0.42504 1.00000
  H10 H 0.40450 0.38549 0.09232 1.00000
  H11 H 0.16655 0.66591 0.57495 1.00000
  H12 H 0.59552 0.61450 0.90767 1.00000
  Au1 Au 0.67407 0.47948 0.75346 1.00000
  Au2 Au 0.91023 0.88116 0.62766 1.00000
  Au3 Au 0.32589 0.52050 0.24650 1.00000
  Au4 Au 0.08974 0.11882 0.37235 1.00000

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