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La6Nd5Tl

Alexandria ALEX

Alex-ID: agm006111872 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
La6Nd5Tl
Alex-ID
agm006111872
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
419.25
ų
晶胞参数 a
5.1455
Å
晶胞参数 b
9.7652
Å
晶胞参数 c
9.7652
Å
α 角
107.45
°
β 角
105.26
°
γ 角
105.26
°

组成

元素组成（原子分数）
组成信息
化学式
La6Nd5Tl
Tl
1.00 · 8.3%
Nd
5.00 · 41.7%
La
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0400
eV/atom
形成能
-0.0455
eV/atom
校正后总能量
-56.3393
eV
原始总能量
-56.3393
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
17.0218
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

La3Nd5 La3Tl

计算时间

2023-08-29 23:38:47.876629

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: agm006111872).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006111872
data_agm006111872
_cell_length_a     5.14554
_cell_length_b     9.76515
_cell_length_c     9.76516
_cell_angle_alpha  107.44912
_cell_angle_beta   105.25585
_cell_angle_gamma  105.25575
_cell_volume       419.25412
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.16997 0.83003 1.00000
  Nd2 Nd 0.00000 0.33602 0.66398 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 1.00000 0.66398 0.33602 1.00000
  Nd5 Nd 0.50000 0.83003 0.16997 1.00000
  La1 La 0.24288 0.07942 0.40555 1.00000
  La2 La 0.75712 0.59445 0.92058 1.00000
  La3 La 0.74340 0.24322 0.24322 1.00000
  La4 La 0.25660 0.75678 0.75678 1.00000
  La5 La 0.24288 0.40555 0.07942 1.00000
  La6 La 0.75712 0.92058 0.59445 1.00000
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