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NdTl2(SO4)3

Alexandria ALEX

Alex-ID: agm032114562 · 空间群: C2 (#5)

基础信息

化学式
NdTl2(SO4)3
Alex-ID
agm032114562
元素数
4
位点数
18
空间群
C2 (#5)
晶系
monoclinic
体积
308.10
ų
晶胞参数 a
7.1219
Å
晶胞参数 b
7.1219
Å
晶胞参数 c
6.2604
Å
α 角
88.79
°
β 角
88.79
°
γ 角
76.08
°

组成

元素组成(原子分数)
组成信息
化学式
NdTl2(SO4)3
Nd
1.00 · 5.6%
Tl
2.00 · 11.1%
S
3.00 · 16.7%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0514
eV/atom
形成能
-2.1817
eV/atom
校正后总能量
-120.6557
eV
原始总能量
-110.2379
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0165
eV
费米能级态密度
10.1571
总磁矩
0.9840
μB

其他信息

原型 ID

AB2C3D12_118_spg166

分解产物

TlSO4 Nd2(SO4)3 Tl2SO4

计算时间

2024-09-30 21:55:48.828635

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: agm032114562).

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 agm032114562
data_agm032114562
_cell_length_a     7.12191
_cell_length_b     7.12191
_cell_length_c     6.26043
_cell_angle_alpha  88.79428
_cell_angle_beta   88.79428
_cell_angle_gamma  76.08000
_cell_volume       308.10388
_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 0.05943 0.94057 0.50000 1.00000
  Tl1 Tl 0.63580 0.74158 0.02962 1.00000
  Tl2 Tl 0.25842 0.36420 0.97038 1.00000
  S1 S 0.90900 0.47915 0.53768 1.00000
  S2 S 0.07599 0.92401 0.00000 1.00000
  S3 S 0.52085 0.09100 0.46232 1.00000
  O1 O 0.01076 0.27522 0.59741 1.00000
  O2 O 0.39578 0.95453 0.41577 1.00000
  O3 O 0.86286 0.48873 0.30779 1.00000
  O4 O 0.24131 0.89605 0.84304 1.00000
  O5 O 0.89971 0.93910 0.86989 1.00000
  O6 O 0.45732 0.27121 0.33387 1.00000
  O7 O 0.10395 0.75869 0.15696 1.00000
  O8 O 0.51127 0.13714 0.69221 1.00000
  O9 O 0.04547 0.60422 0.58423 1.00000
  O10 O 0.72478 0.98924 0.40259 1.00000
  O11 O 0.06090 0.10029 0.13011 1.00000
  O12 O 0.72879 0.54268 0.66613 1.00000
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