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Cu2S

弹性数据 ELA

MP-ID: mp-618991 · 空间群: P4_32_12 (#96)

基础信息

化学式
Cu2S
MP-ID
mp-618991
元素数
2
位点数
12
密度
6.0582
g/cm³
体积
174.50
ų
晶胞参数 a
4.0592
Å
晶胞参数 b
4.0592
Å
晶胞参数 c
10.5904
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.01
°
空间群
P4_32_12
点群
422
晶体系统
Tetragonal
布拉维格子
Tetragonal P
稳定性
否
堆积分数
0.6800

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
23.47 3.7904 33.0 (0,1,-1)
23.47 3.7904 33.1 (1,0,-1)
23.47 3.7903 33.0 (0,1,1)
23.47 3.7902 33.0 (1,0,1)
27.69 3.2216 20.7 (0,1,-2)
27.69 3.2216 20.8 (1,0,-2)
27.69 3.2215 20.6 (0,1,2)
27.69 3.2214 20.6 (1,0,2)
31.16 2.8705 100.0 (1,-1,0)
31.16 2.8700 99.9 (1,1,0)
32.31 2.7706 28.2 (1,-1,-1)
32.31 2.7705 28.2 (1,-1,1)
32.32 2.7702 28.1 (1,1,-1)
32.32 2.7701 28.3 (1,1,1)
33.86 2.6476 12.0 (0,0,4)
35.58 2.5236 7.0 (1,-1,-2)
35.58 2.5236 7.0 (1,-1,2)
35.58 2.5233 7.1 (1,1,-2)
35.58 2.5232 7.1 (1,1,2)
40.50 2.2272 17.4 (1,-1,-3)
40.50 2.2271 17.4 (1,-1,3)
40.51 2.2270 17.4 (1,1,-3)
40.51 2.2268 17.5 (1,1,3)
40.68 2.2177 90.2 (1,0,-4)
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能量属性

形成能/原子
-0.19260
eV/atom
能量/原子
-10.10181
eV/atom
凸包距离
0.0195
eV/atom
未修正能量
-10.1018
eV/atom
体积/原子
14.54
ų
c/a 比
2.6090

电子属性

金属性
非金属
带隙
0.130
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
91.372
GPa
剪切模量 GVRH
29.117
GPa
杨氏模量 E
78.963
GPa
泊松比 ν
0.356
Pugh 比 K/G
3.138
维氏硬度估算
0.771
GPa
韧性
Brittle
各向异性
0.297
拉梅 λ
71.961
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
Cu · 0.667
元素家族
3d-TM
溶质分数
0.333
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
0.2970
均匀泊松比 ν
0.3560
Debye 温度
300.8
K
声速
2,466.8
m/s
均匀度
0.3560

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-618991
参考引用

The crystal structure and related material properties of Cu2S were obtained from the Materials Project database (MP-ID: mp-618991, 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_Cu2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05915375
_cell_length_b   4.05919329
_cell_length_c   10.59043429
_cell_angle_alpha   90.00304113
_cell_angle_beta   90.00363021
_cell_angle_gamma   90.00972742
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2S
_chemical_formula_sum   'Cu8 S4'
_cell_volume   174.49741373
_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
  Cu  Cu0  1  0.08217982  0.58375077  0.33140976  1.0
  Cu  Cu1  1  0.41776948  0.08363537  0.41887110  1.0
  Cu  Cu2  1  0.91638108  0.58222615  0.08113302  1.0
  Cu  Cu3  1  0.91767632  0.41625419  0.83122569  1.0
  Cu  Cu4  1  0.41626165  0.91777551  0.16857267  1.0
  Cu  Cu5  1  0.58220044  0.91617761  0.91858544  1.0
  Cu  Cu6  1  0.08382077  0.41782601  0.58140176  1.0
  Cu  Cu7  1  0.58374858  0.08227682  0.66879822  1.0
  S  S8  1  0.42494115  0.57505598  0.74999519  1.0
  S  S9  1  0.07497695  0.07499288  1.00007556  1.0
  S  S10  1  0.92500654  0.92504504  0.49992538  1.0
  S  S11  1  0.57503621  0.42498569  0.25000223  1.0
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