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La4TlTeC

Alexandria ALEX

Alex-ID: agm005057915 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
La4TlTeC
Alex-ID
agm005057915
元素数
4
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
438.00
ų
晶胞参数 a
7.2886
Å
晶胞参数 b
7.2738
Å
晶胞参数 c
9.0297
Å
α 角
90.00
°
β 角
113.80
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La4TlTeC
La
8.00 · 57.1%
Tl
2.00 · 14.3%
Te
2.00 · 14.3%
C
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0912
eV/atom
形成能
-0.5890
eV/atom
校正后总能量
-77.1286
eV
原始总能量
-77.1286
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.7265
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_44_spg63

分解产物

La4TlTe3 La2TeC2 La9Tl3C2 LaTe

计算时间

2022-07-31 17:37:12.250134

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: agm005057915).

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 agm005057915
data_agm005057915
_cell_length_a     7.28863
_cell_length_b     7.27383
_cell_length_c     9.02971
_cell_angle_alpha  90.00000
_cell_angle_beta   113.80287
_cell_angle_gamma  90.00000
_cell_volume       438.00104
_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 0.91109 0.25000 0.82217 1.00000
  La2 La 0.40751 0.75000 0.81502 1.00000
  La3 La 0.08891 0.75000 0.17783 1.00000
  La4 La 0.59249 0.25000 0.18498 1.00000
  La5 La 0.50000 0.50000 0.50000 1.00000
  La6 La 0.00000 0.00000 0.50000 1.00000
  La7 La 0.50000 0.00000 0.50000 1.00000
  La8 La 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.11122 0.25000 0.22243 1.00000
  Tl2 Tl 0.88878 0.75000 0.77757 1.00000
  Te1 Te 0.61186 0.75000 0.22373 1.00000
  Te2 Te 0.38814 0.25000 0.77627 1.00000
  C1 C 0.25191 0.75000 0.50382 1.00000
  C2 C 0.74809 0.25000 0.49618 1.00000
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