Pr(BeH3)3

Alexandria ALEX

Alex-ID: agm006014172 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

Pr(BeH3)3

Alex-ID

agm006014172

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

266.72

Å³

晶胞参数 a

6.3710

晶胞参数 b

6.3710

晶胞参数 c

6.8026

α 角

90.00

β 角

90.00

γ 角

104.99

组成

元素组成（原子分数）

组成信息

化学式

Pr(BeH3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0631

eV/atom

形成能

-0.2431

eV/atom

校正后总能量

-96.5606

原始总能量

-96.5606

电子结构

间接带隙

2.9149

直接带隙

3.1159

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_48_spg20

分解产物

PrH3 BeH2

计算时间

2023-07-10 11:58:26.896706

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: agm006014172).

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 agm006014172
data_agm006014172
_cell_length_a     6.37102
_cell_length_b     6.37102
_cell_length_c     6.80257
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.99033
_cell_volume       266.71952
_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
  Pr1 Pr 0.64827 0.64827 0.00000 1.00000
  Pr2 Pr 0.35173 0.35173 0.50000 1.00000
  Be1 Be 0.18206 0.85330 0.06048 1.00000
  Be2 Be 0.81794 0.14670 0.56048 1.00000
  Be3 Be 0.85330 0.18206 0.93952 1.00000
  Be4 Be 0.14670 0.81794 0.43952 1.00000
  Be5 Be 0.25243 0.25243 0.00000 1.00000
  Be6 Be 0.74757 0.74757 0.50000 1.00000
  H1 H 0.28242 0.04766 0.95065 1.00000
  H2 H 0.71758 0.95234 0.45065 1.00000
  H3 H 0.04766 0.28242 0.04935 1.00000
  H4 H 0.95234 0.71758 0.54935 1.00000
  H5 H 0.35475 0.40033 0.84366 1.00000
  H6 H 0.64525 0.59967 0.34366 1.00000
  H7 H 0.40033 0.35475 0.15634 1.00000
  H8 H 0.59967 0.64525 0.65634 1.00000
  H9 H 0.25997 0.65608 0.43429 1.00000
  H10 H 0.74003 0.34392 0.93429 1.00000
  H11 H 0.65608 0.25997 0.56571 1.00000
  H12 H 0.34392 0.74003 0.06571 1.00000
  H13 H 0.26473 0.99395 0.55274 1.00000
  H14 H 0.73527 0.00605 0.05274 1.00000
  H15 H 0.99395 0.26473 0.44726 1.00000
  H16 H 0.00605 0.73527 0.94726 1.00000
  H17 H 0.09746 0.90254 0.25000 1.00000
  H18 H 0.90254 0.09746 0.75000 1.00000

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