NdTlS14

Alexandria ALEX

Alex-ID: agm005756579 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

NdTlS14

Alex-ID

agm005756579

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

919.48

Å³

晶胞参数 a

10.9048

晶胞参数 b

10.9048

晶胞参数 c

10.9048

α 角

127.41

β 角

97.01

γ 角

105.69

组成

元素组成（原子分数）

组成信息

化学式

NdTlS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.1368

eV/atom

形成能

-0.7475

eV/atom

校正后总能量

-153.7656

原始总能量

-135.1887

电子结构

间接带隙

0.0750

直接带隙

0.0794

费米能级态密度

11.7711

总磁矩

0.0000

μB

其他信息

原型 ID

ABC14_135_spg74

分解产物

TlS11 NdS18 NdS2

计算时间

2023-07-23 18:10:35.971906

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: agm005756579).

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 agm005756579
data_agm005756579
_cell_length_a     10.90482
_cell_length_b     10.90482
_cell_length_c     10.90482
_cell_angle_alpha  127.41206
_cell_angle_beta   97.00932
_cell_angle_gamma  105.68962
_cell_volume       919.47631
_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
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.65794 0.25000 0.40794 1.00000
  Tl2 Tl 0.34206 0.75000 0.59206 1.00000
  S1 S 0.86726 0.83323 0.03403 1.00000
  S2 S 0.13274 0.16677 0.96597 1.00000
  S3 S 0.29920 0.33323 0.96597 1.00000
  S4 S 0.70080 0.66677 0.03403 1.00000
  S5 S 0.04738 0.40782 0.63956 1.00000
  S6 S 0.95262 0.59218 0.36044 1.00000
  S7 S 0.26826 0.90782 0.36044 1.00000
  S8 S 0.73174 0.09218 0.63956 1.00000
  S9 S 0.19691 0.36716 0.82974 1.00000
  S10 S 0.80309 0.63284 0.17026 1.00000
  S11 S 0.03742 0.86716 0.17026 1.00000
  S12 S 0.96258 0.13284 0.82974 1.00000
  S13 S 0.65638 0.04988 0.00894 1.00000
  S14 S 0.34362 0.35256 0.39350 1.00000
  S15 S 0.54093 0.54988 0.39350 1.00000
  S16 S 0.45907 0.85256 0.00894 1.00000
  S17 S 0.34362 0.95012 0.99106 1.00000
  S18 S 0.65638 0.64744 0.60650 1.00000
  S19 S 0.45907 0.45012 0.60650 1.00000
  S20 S 0.54093 0.14744 0.99106 1.00000
  S21 S 0.29056 0.69084 0.24915 1.00000
  S22 S 0.70944 0.95858 0.40027 1.00000
  S23 S 0.94169 0.19084 0.40027 1.00000
  S24 S 0.05831 0.45858 0.24915 1.00000
  S25 S 0.70944 0.30916 0.75085 1.00000
  S26 S 0.29056 0.04142 0.59973 1.00000
  S27 S 0.05831 0.80916 0.59973 1.00000
  S28 S 0.94169 0.54142 0.75085 1.00000

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