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Nd4Sm4S4O7

Alexandria ALEX

Alex-ID: agm018019802 · 空间群: Cm (#8)

基础信息

化学式
Nd4Sm4S4O7
Alex-ID
agm018019802
元素数
4
位点数
19
空间群
Cm (#8)
晶系
monoclinic
体积
368.09
ų
晶胞参数 a
7.8561
Å
晶胞参数 b
7.8561
Å
晶胞参数 c
9.6456
Å
α 角
52.57
°
β 角
127.43
°
γ 角
119.53
°

组成

元素组成(原子分数)
组成信息
化学式
Nd4Sm4S4O7
Nd
4.00 · 21.1%
Sm
4.00 · 21.1%
S
4.00 · 21.1%
O
7.00 · 36.8%

能量与稳定性

凸包上方能量
0.0244
eV/atom
形成能
-3.3369
eV/atom
校正后总能量
-152.6024
eV
原始总能量
-145.0325
eV

电子结构

间接带隙
0.6377
eV
直接带隙
0.7271
eV
费米能级态密度
-0.3111
总磁矩
0.0000
μB

其他信息

原型 ID

A4B4C4D7_0_spg8

分解产物

Nd8S7 Nd2SO2 Sm2SO2 Nd

计算时间

2025-01-15 20:57:00

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: agm018019802).

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 agm018019802
data_agm018019802
_cell_length_a     7.85605
_cell_length_b     7.85605
_cell_length_c     9.64559
_cell_angle_alpha  52.56623
_cell_angle_beta   127.43377
_cell_angle_gamma  119.53071
_cell_volume       368.09291
_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 0.19759 0.30159 0.66676 1.00000
  Nd2 Nd 0.69841 0.80241 0.66676 1.00000
  Nd3 Nd 0.70366 0.29634 0.16673 1.00000
  Nd4 Nd 0.19784 0.80216 0.16636 1.00000
  Sm1 Sm 0.81240 0.18760 0.83339 1.00000
  Sm2 Sm 0.30650 0.69350 0.82290 1.00000
  Sm3 Sm 0.82224 0.69360 0.33876 1.00000
  Sm4 Sm 0.30640 0.17776 0.33876 1.00000
  S1 S 0.01199 0.49529 0.00067 1.00000
  S2 S 0.50471 0.98801 0.00067 1.00000
  S3 S 0.50507 0.49493 0.49714 1.00000
  S4 S 0.00501 0.99499 0.50183 1.00000
  O1 O 0.98575 0.01425 0.83422 1.00000
  O2 O 0.48528 0.51472 0.83889 1.00000
  O3 O 0.48466 0.02271 0.33010 1.00000
  O4 O 0.97729 0.51534 0.33010 1.00000
  O5 O 0.02146 0.47580 0.66701 1.00000
  O6 O 0.52420 0.97854 0.66701 1.00000
  O7 O 0.02152 0.97848 0.16540 1.00000
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