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La6Pr2Tl

Alexandria ALEX

Alex-ID: agm005646048 · 空间群: C2/c (#15)

基础信息

化学式
La6Pr2Tl
Alex-ID
agm005646048
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
628.24
ų
晶胞参数 a
9.4227
Å
晶胞参数 b
11.1990
Å
晶胞参数 c
6.8906
Å
α 角
74.66
°
β 角
95.96
°
γ 角
67.10
°

组成

元素组成(原子分数)
组成信息
化学式
La6Pr2Tl
La
12.00 · 66.7%
Pr
4.00 · 22.2%
Tl
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0360
eV/atom
形成能
-0.0763
eV/atom
校正后总能量
-84.3715
eV
原始总能量
-84.3715
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0093
eV
费米能级态密度
24.9173
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1979_spg2

分解产物

LaPr La3Tl La2Pr

计算时间

2023-07-08 12:08:05.582723

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: agm005646048).

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 agm005646048
data_agm005646048
_cell_length_a     9.42271
_cell_length_b     11.19899
_cell_length_c     6.89059
_cell_angle_alpha  74.66237
_cell_angle_beta   95.95735
_cell_angle_gamma  67.10169
_cell_volume       628.24316
_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 0.19150 0.43693 0.47820 1.00000
  La2 La 0.52534 0.10664 0.78767 1.00000
  La3 La 0.80850 0.56307 0.52180 1.00000
  La4 La 0.47466 0.89336 0.21233 1.00000
  La5 La 0.19116 0.11764 0.44043 1.00000
  La6 La 0.52655 0.44703 0.77657 1.00000
  La7 La 0.80884 0.88236 0.55957 1.00000
  La8 La 0.47345 0.55297 0.22343 1.00000
  La9 La 0.13279 0.89367 0.89360 1.00000
  La10 La 0.12824 0.56300 0.91566 1.00000
  La11 La 0.86721 0.10633 0.10640 1.00000
  La12 La 0.87176 0.43700 0.08434 1.00000
  Pr1 Pr 0.18549 0.76648 0.44819 1.00000
  Pr2 Pr 0.54837 0.76666 0.78552 1.00000
  Pr3 Pr 0.81451 0.23352 0.55181 1.00000
  Pr4 Pr 0.45163 0.23334 0.21448 1.00000
  Tl1 Tl 0.85684 0.78722 0.10694 1.00000
  Tl2 Tl 0.14316 0.21278 0.89306 1.00000
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