La3Zr5Ag2

Alexandria ALEX

Alex-ID: agm012288872 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

La3Zr5Ag2

Alex-ID

agm012288872

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

521.67

Å³

晶胞参数 a

8.0932

晶胞参数 b

8.1946

晶胞参数 c

8.7448

α 角

70.89

β 角

72.69

γ 角

80.45

组成

元素组成（原子分数）

组成信息

化学式

La3Zr5Ag2

6.00 · 30.0%

10.00 · 50.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1590

eV/atom

形成能

0.0542

eV/atom

校正后总能量

-125.3679

原始总能量

-125.3679

电子结构

间接带隙

0.0000

直接带隙

0.0196

费米能级态密度

23.2537

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_158_spg2

分解产物

La3Ag Zr LaAg

计算时间

2024-06-28 15:28:44.828011

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: agm012288872).

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 agm012288872
data_agm012288872
_cell_length_a     8.09321
_cell_length_b     8.19462
_cell_length_c     8.74484
_cell_angle_alpha  70.88694
_cell_angle_beta   72.69315
_cell_angle_gamma  80.44863
_cell_volume       521.67232
_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
  La1 La 0.67305 0.91872 0.06858 1.00000
  La2 La 0.32695 0.08128 0.93142 1.00000
  La3 La 0.65772 0.34973 0.71359 1.00000
  La4 La 0.34228 0.65027 0.28641 1.00000
  La5 La 0.11137 0.87998 0.71565 1.00000
  La6 La 0.88863 0.12002 0.28435 1.00000
  Zr1 Zr 0.84732 0.53994 0.91229 1.00000
  Zr2 Zr 0.15268 0.46006 0.08771 1.00000
  Zr3 Zr 0.53180 0.79055 0.49166 1.00000
  Zr4 Zr 0.08250 0.32263 0.48732 1.00000
  Zr5 Zr 0.46820 0.20945 0.50834 1.00000
  Zr6 Zr 0.91750 0.67737 0.51268 1.00000
  Zr7 Zr 0.76621 0.51501 0.30616 1.00000
  Zr8 Zr 0.23379 0.48499 0.69384 1.00000
  Zr9 Zr 0.53554 0.33222 0.13070 1.00000
  Zr10 Zr 0.46446 0.66778 0.86930 1.00000
  Ag1 Ag 0.03931 0.80358 0.10904 1.00000
  Ag2 Ag 0.96069 0.19642 0.89096 1.00000
  Ag3 Ag 0.29141 0.06103 0.31408 1.00000
  Ag4 Ag 0.70859 0.93897 0.68592 1.00000

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