La7(ErTl)2

Alexandria ALEX

Alex-ID: agm008545593 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

La7(ErTl)2

Alex-ID

agm008545593

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

725.77

Å³

晶胞参数 a

8.6200

晶胞参数 b

8.6200

晶胞参数 c

15.3643

α 角

70.27

β 角

70.27

γ 角

43.02

组成

元素组成（原子分数）

组成信息

化学式

La7(ErTl)2

14.00 · 63.6%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.0787

eV/atom

形成能

-0.1007

eV/atom

校正后总能量

-98.9165

原始总能量

-98.9165

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

31.4223

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C7_847_spg15

分解产物

La3Tl LaEr2

计算时间

2024-03-17 10:24:56.374147

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: agm008545593).

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 agm008545593
data_agm008545593
_cell_length_a     8.61998
_cell_length_b     8.61998
_cell_length_c     15.36426
_cell_angle_alpha  70.27232
_cell_angle_beta   70.27232
_cell_angle_gamma  43.01709
_cell_volume       725.76706
_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 0.09769 0.72297 0.06936 1.00000
  La2 La 0.69304 0.40309 0.34660 1.00000
  La3 La 0.02492 0.34529 0.10767 1.00000
  La4 La 0.17722 0.82278 0.25000 1.00000
  La5 La 0.72297 0.09769 0.56936 1.00000
  La6 La 0.40309 0.69304 0.84660 1.00000
  La7 La 0.34529 0.02492 0.60767 1.00000
  La8 La 0.65471 0.97508 0.39233 1.00000
  La9 La 0.59691 0.30696 0.15340 1.00000
  La10 La 0.27703 0.90231 0.43064 1.00000
  La11 La 0.82278 0.17722 0.75000 1.00000
  La12 La 0.97508 0.65471 0.89233 1.00000
  La13 La 0.30696 0.59691 0.65340 1.00000
  La14 La 0.90231 0.27703 0.93064 1.00000
  Er1 Er 0.10277 0.43565 0.30550 1.00000
  Er2 Er 0.43565 0.10277 0.80550 1.00000
  Er3 Er 0.56435 0.89723 0.19450 1.00000
  Er4 Er 0.89723 0.56435 0.69450 1.00000
  Tl1 Tl 0.46090 0.80983 0.02558 1.00000
  Tl2 Tl 0.19017 0.53910 0.47442 1.00000
  Tl3 Tl 0.80983 0.46090 0.52558 1.00000
  Tl4 Tl 0.53910 0.19017 0.97442 1.00000

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