Sc(BeH4)2

Alexandria ALEX

Alex-ID: agm075813164 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sc(BeH4)2

Alex-ID

agm075813164

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

259.15

Å³

晶胞参数 a

4.3533

晶胞参数 b

4.1819

晶胞参数 c

15.3850

α 角

89.67

β 角

98.86

γ 角

110.34

组成

元素组成（原子分数）

组成信息

化学式

Sc(BeH4)2

3.00 · 9.1%

6.00 · 18.2%

24.00 · 72.7%

能量与稳定性

凸包上方能量

0.1278

eV/atom

形成能

-0.1856

eV/atom

校正后总能量

-125.2294

原始总能量

-125.2294

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.2230

总磁矩

0.0012

μB

其他信息

原型 ID

AB2C8_4265_spg1

分解产物

BeH4 ScH3 BeH2

计算时间

2025-05-28 03:39:46

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: agm075813164).

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 agm075813164
data_agm075813164
_cell_length_a     4.35326
_cell_length_b     4.18192
_cell_length_c     15.38497
_cell_angle_alpha  89.66642
_cell_angle_beta   98.85697
_cell_angle_gamma  110.33857
_cell_volume       259.14578
_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
  Sc1 Sc 0.05800 0.77434 0.98647 1.00000
  Sc2 Sc 0.18242 0.70522 0.35517 1.00000
  Sc3 Sc 0.47062 0.10792 0.69736 1.00000
  Be1 Be 0.80224 0.06385 0.23939 1.00000
  Be2 Be 0.87725 0.86401 0.79556 1.00000
  Be3 Be 0.45032 0.60846 0.54998 1.00000
  Be4 Be 0.39347 0.92681 0.14395 1.00000
  Be5 Be 0.70580 0.15060 0.91569 1.00000
  Be6 Be 0.62643 0.44168 0.42859 1.00000
  H1 H 0.59029 0.62393 0.74024 1.00000
  H2 H 0.05217 0.38475 0.25745 1.00000
  H3 H 0.04452 0.68868 0.65681 1.00000
  H4 H 0.43211 0.95836 0.24368 1.00000
  H5 H 0.01394 0.13361 0.73628 1.00000
  H6 H 0.88574 0.77525 0.25595 1.00000
  H7 H 0.27294 0.61143 0.09230 1.00000
  H8 H 0.61552 0.93239 0.59886 1.00000
  H9 H 0.68202 0.55917 0.06544 1.00000
  H10 H 0.06293 0.80219 0.61458 1.00000
  H11 H 0.83324 0.52185 0.09066 1.00000
  H12 H 0.27951 0.32878 0.60056 1.00000
  H13 H 0.28687 0.24601 0.38831 1.00000
  H14 H 0.05644 0.26768 0.95303 1.00000
  H15 H 0.82600 0.30070 0.38796 1.00000
  H16 H 0.62021 0.43679 0.92640 1.00000
  H17 H 0.68629 0.75666 0.38525 1.00000
  H18 H 0.56836 0.87831 0.97201 1.00000
  H19 H 0.21216 0.09959 0.09082 1.00000
  H20 H 0.09343 0.76702 0.85787 1.00000
  H21 H 0.22700 0.69536 0.48172 1.00000
  H22 H 0.74222 0.06698 0.14508 1.00000
  H23 H 0.66061 0.03979 0.82537 1.00000
  H24 H 0.68891 0.48182 0.52122 1.00000

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