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LiCuS

弹性数据 ELA

MP-ID: mp-853967 · 空间群: Fddd (#70)

基础信息

化学式
LiCuS
MP-ID
mp-853967
元素数
3
位点数
12
密度
3.4289
g/cm³
体积
198.65
ų
晶胞参数 a
6.9901
Å
晶胞参数 b
6.9453
Å
晶胞参数 c
5.9937
Å
α 角
64.91
°
β 角
64.14
°
γ 角
50.95
°
空间群
Fddd
点群
mmm
晶体系统
Orthorhombic
布拉维格子
Orthorhombic F
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
16.83 5.2691 94.7 (1,0,0)
26.35 3.3823 23.3 (2,1,1)
26.65 3.3454 22.3 (1,0,-1)
28.42 3.1403 41.2 (2,1,0)
29.82 2.9964 11.0 (1,1,2)
32.38 2.7653 10.0 (2,2,0)
34.03 2.6346 100.0 (2,0,0)
34.20 2.6220 15.1 (2,0,1)
34.66 2.5878 32.2 (0,2,1)
41.46 2.1778 26.5 (3,1,1)
41.86 2.1581 13.7 (2,0,-1)
42.28 2.1374 3.9 (2,0,2)
43.06 2.1006 2.7 (0,2,2)
43.61 2.0753 13.6 (3,2,0)
44.59 2.0322 11.9 (1,1,-2)
46.18 1.9658 14.9 (1,1,3)
50.68 1.8012 4.1 (3,0,1)
51.19 1.7845 6.0 (0,3,1)
52.07 1.7564 2.8 (3,0,0)
53.56 1.7109 11.0 (4,2,1)
53.89 1.7013 5.6 (2,1,-2)
54.18 1.6928 2.0 (4,3,1)
54.24 1.6911 21.0 (4,2,2)
54.34 1.6882 2.9 (3,2,-1)
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能量属性

形成能/原子
-0.90319
eV/atom
能量/原子
-4.28503
eV/atom
凸包距离
0.0056
eV/atom
未修正能量
-7.9372
eV/atom
体积/原子
16.55
ų
c/a 比
-

电子属性

金属性
非金属
带隙
1.565
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
是
总磁矩
0.0000
μB
磁有序
Unknown
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
42.412
GPa
剪切模量 GVRH
15.398
GPa
杨氏模量 E
41.207
GPa
泊松比 ν
0.338
Pugh 比 K/G
2.754
维氏硬度估算
0.026
GPa
韧性
Brittle
各向异性
0.360
拉梅 λ
32.147
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
0.3600
均匀泊松比 ν
0.3380
Debye 温度
277.8
K
声速
2,378.7
m/s
均匀度
0.3380

关联任务

关联的计算任务 ID(2 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-853967
参考引用

The crystal structure and related material properties of LiCuS were obtained from the Materials Project database (MP-ID: mp-853967, 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   6.99009549
_cell_length_b   6.94531527
_cell_length_c   5.99368466
_cell_angle_alpha   64.91287834
_cell_angle_beta   64.13996300
_cell_angle_gamma   50.94715867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuS
_chemical_formula_sum   'Li4 Cu4 S4'
_cell_volume   198.65191661
_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  0.63780305  0.63780305  0.36219695  1.0
  Li  Li1  1  0.88780305  0.88780305  0.61219695  1.0
  Li  Li2  1  0.36219695  0.36219695  0.63780305  1.0
  Li  Li3  1  0.61219695  0.61219695  0.88780305  1.0
  Cu  Cu4  1  0.62500000  0.12500000  0.12500000  1.0
  Cu  Cu5  1  0.12500000  0.12500000  0.12500000  1.0
  Cu  Cu6  1  0.12500000  0.62500000  0.12500000  1.0
  Cu  Cu7  1  0.12500000  0.12500000  0.62500000  1.0
  S  S8  1  0.97681023  0.52318977  0.97681023  1.0
  S  S9  1  0.52318977  0.97681023  0.52318977  1.0
  S  S10  1  0.27318977  0.72681023  0.27318977  1.0
  S  S11  1  0.72681023  0.27318977  0.72681023  1.0
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