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Sm3GeS2N3

Alexandria ALEX

Alex-ID: agm040983065 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Sm3GeS2N3
Alex-ID
agm040983065
元素数
4
位点数
54
空间群
R-3 (#148)
晶系
trigonal
体积
1,036.67
ų
晶胞参数 a
11.3097
Å
晶胞参数 b
11.3097
Å
晶胞参数 c
11.3097
Å
α 角
111.19
°
β 角
111.19
°
γ 角
111.19
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3GeS2N3
Sm
18.00 · 33.3%
Ge
6.00 · 11.1%
S
12.00 · 22.2%
N
18.00 · 33.3%

能量与稳定性

凸包上方能量
0.0113
eV/atom
形成能
-1.6387
eV/atom
校正后总能量
-393.8893
eV
原始总能量
-385.9278
eV

电子结构

间接带隙
2.1426
eV
直接带隙
2.1884
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D3_24_spg148

分解产物

Sm4S3N2 Ge3N4 Sm3Ge6N11

计算时间

2024-09-05 03:48:25.075601

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: agm040983065).

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 agm040983065
data_agm040983065
_cell_length_a     11.30966
_cell_length_b     11.30966
_cell_length_c     11.30966
_cell_angle_alpha  111.19065
_cell_angle_beta   111.19065
_cell_angle_gamma  111.19065
_cell_volume       1036.67076
_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
  Sm1 Sm 0.87814 0.75538 0.04326 1.00000
  Sm2 Sm 0.71576 0.61634 0.31752 1.00000
  Sm3 Sm 0.12186 0.24462 0.95674 1.00000
  Sm4 Sm 0.68248 0.28424 0.38366 1.00000
  Sm5 Sm 0.17198 0.96064 0.45644 1.00000
  Sm6 Sm 0.28424 0.38366 0.68248 1.00000
  Sm7 Sm 0.04326 0.87814 0.75538 1.00000
  Sm8 Sm 0.95674 0.12186 0.24462 1.00000
  Sm9 Sm 0.54356 0.82802 0.03936 1.00000
  Sm10 Sm 0.61634 0.31752 0.71576 1.00000
  Sm11 Sm 0.45644 0.17198 0.96064 1.00000
  Sm12 Sm 0.75538 0.04326 0.87814 1.00000
  Sm13 Sm 0.96064 0.45644 0.17198 1.00000
  Sm14 Sm 0.38366 0.68248 0.28424 1.00000
  Sm15 Sm 0.82802 0.03936 0.54356 1.00000
  Sm16 Sm 0.24462 0.95674 0.12186 1.00000
  Sm17 Sm 0.03936 0.54356 0.82802 1.00000
  Sm18 Sm 0.31752 0.71576 0.61634 1.00000
  Ge1 Ge 0.70217 0.78957 0.59832 1.00000
  Ge2 Ge 0.40168 0.29783 0.21043 1.00000
  Ge3 Ge 0.59832 0.70217 0.78957 1.00000
  Ge4 Ge 0.21043 0.40168 0.29783 1.00000
  Ge5 Ge 0.78957 0.59832 0.70217 1.00000
  Ge6 Ge 0.29783 0.21043 0.40168 1.00000
  S1 S 0.70635 0.16068 0.12255 1.00000
  S2 S 0.16068 0.12255 0.70635 1.00000
  S3 S 0.98222 0.30971 0.53709 1.00000
  S4 S 0.30971 0.53709 0.98222 1.00000
  S5 S 0.46291 0.01778 0.69029 1.00000
  S6 S 0.69029 0.46291 0.01778 1.00000
  S7 S 0.87745 0.29365 0.83932 1.00000
  S8 S 0.83932 0.87745 0.29365 1.00000
  S9 S 0.29365 0.83932 0.87745 1.00000
  S10 S 0.53709 0.98222 0.30971 1.00000
  S11 S 0.01778 0.69029 0.46291 1.00000
  S12 S 0.12255 0.70635 0.16068 1.00000
  N1 N 0.57913 0.35890 0.21671 1.00000
  N2 N 0.24727 0.11537 0.00789 1.00000
  N3 N 0.76880 0.65943 0.56857 1.00000
  N4 N 0.75273 0.88463 0.99211 1.00000
  N5 N 0.88463 0.99211 0.75273 1.00000
  N6 N 0.23120 0.34057 0.43143 1.00000
  N7 N 0.99211 0.75273 0.88463 1.00000
  N8 N 0.00789 0.24727 0.11537 1.00000
  N9 N 0.56857 0.76880 0.65943 1.00000
  N10 N 0.11537 0.00789 0.24727 1.00000
  N11 N 0.43143 0.23120 0.34057 1.00000
  N12 N 0.78329 0.42087 0.64110 1.00000
  N13 N 0.21671 0.57913 0.35890 1.00000
  N14 N 0.34057 0.43143 0.23120 1.00000
  N15 N 0.42087 0.64110 0.78329 1.00000
  N16 N 0.65943 0.56857 0.76880 1.00000
  N17 N 0.64110 0.78329 0.42087 1.00000
  N18 N 0.35890 0.21671 0.57913 1.00000
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