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LiCuS

弹性数据 ELA

MP-ID: mp-753371 · 空间群: I4/mmm (#139)

基础信息

化学式
LiCuS
MP-ID
mp-753371
元素数
3
位点数
12
密度
2.7662
g/cm³
体积
246.24
ų
晶胞参数 a
7.5735
Å
晶胞参数 b
7.5735
Å
晶胞参数 c
7.5735
Å
α 角
95.68
°
β 角
95.68
°
γ 角
143.33
°
空间群
I4/mmm
点群
4/mmm
晶体系统
Tetragonal
布拉维格子
Tetragonal I
稳定性
否
堆积分数
0.7400

X 射线衍射

衍射图谱
横轴为 2θ (°),纵轴为相对强度,CuKa , λ=1.5406 Å
衍射峰(Top 24)
2θd (Å)Ihkl
12.31 7.1891 7.2 (1,-1,0)
17.45 5.0835 3.9 (1,-1,1)
20.59 4.3142 100.0 (1,0,-1)
24.77 3.5946 7.7 (2,-2,0)
27.11 3.2893 26.5 (2,-1,0)
27.75 3.2151 14.5 (2,-2,1)
32.42 2.7616 16.9 (2,-1,-2)
35.31 2.5417 6.2 (2,-2,2)
37.05 2.4267 2.9 (1,0,-3)
37.53 2.3964 29.2 (3,-3,0)
37.76 2.3822 20.7 (1,1,-1)
39.87 2.2613 1.1 (1,1,-2)
41.22 2.1899 12.1 (3,-2,1)
45.49 1.9939 3.5 (3,-3,2)
45.69 1.9857 2.3 (3,-1,-1)
47.50 1.9141 6.6 (2,0,-3)
48.69 1.8702 36.5 (3,-2,-3)
50.80 1.7973 5.4 (4,-4,0)
52.11 1.7552 3.3 (4,-3,-2)
52.66 1.7382 3.9 (3,-1,-3)
54.12 1.6945 6.3 (3,-3,3)
54.30 1.6895 18.6 (1,1,-4)
58.52 1.5772 2.8 (4,-3,-3)
58.85 1.5691 5.0 (2,1,-2)
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能量属性

形成能/原子
-0.86017
eV/atom
能量/原子
-4.24201
eV/atom
凸包距离
0.0486
eV/atom
未修正能量
-4.0743
eV/atom
体积/原子
20.52
ų
c/a 比
1.0000

电子属性

金属性
非金属
带隙
1.805
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
否
总磁矩
0.0001
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų

弹性属性

体积模量 KVRH
32.045
GPa
剪切模量 GVRH
8.094
GPa
杨氏模量 E
22.396
GPa
泊松比 ν
0.384
Pugh 比 K/G
3.959
维氏硬度估算
0.000
GPa
韧性
Brittle
各向异性
10.052
拉梅 λ
26.649
GPa

特征分析

组成概览

元素组成(原子分数)
组成信息
主元 / 基质元素
Li · 0.333
元素家族
Alkali-AlkEarth
溶质分数
0.667
间隙分数
0.000

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
10.0520
均匀泊松比 ν
0.3840
Debye 温度
210.0
K
声速
1,932.0
m/s
均匀度
0.3840

关联任务

关联的计算任务 ID(3 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-753371
参考引用

The crystal structure and related material properties of LiCuS were obtained from the Materials Project database (MP-ID: mp-753371, database version v2026.04.13).

文献引用

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57352667
_cell_length_b   7.57352667
_cell_length_c   7.57352667
_cell_angle_alpha   95.67815663
_cell_angle_beta   95.67815663
_cell_angle_gamma   143.33295239
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuS
_chemical_formula_sum   'Li4 Cu4 S4'
_cell_volume   246.24351585
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.15591200  0.50000000  0.65591200  1.0
  Li  Li1  1  0.50000000  0.15591200  0.65591200  1.0
  Li  Li2  1  0.50000000  0.84408800  0.34408800  1.0
  Li  Li3  1  0.84408800  0.50000000  0.34408800  1.0
  Cu  Cu4  1  0.85483400  0.14516600  0.00000000  1.0
  Cu  Cu5  1  0.85483400  0.85483400  0.70966800  1.0
  Cu  Cu6  1  0.14516600  0.14516600  0.29033200  1.0
  Cu  Cu7  1  0.14516600  0.85483400  0.00000000  1.0
  S  S8  1  0.70205400  0.00000000  0.70205400  1.0
  S  S9  1  0.00000000  0.70205400  0.70205400  1.0
  S  S10  1  0.00000000  0.29794600  0.29794600  1.0
  S  S11  1  0.29794600  0.00000000  0.29794600  1.0
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