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KNbSe2

弹性数据 ELA

MP-ID: mp-7940 · 空间群: P6_3/mmc (#194)

基础信息

化学式
KNbSe2
MP-ID
mp-7940
元素数
3
位点数
8
密度
5.1349
g/cm³
体积
187.51
ų
晶胞参数 a
3.6370
Å
晶胞参数 b
3.6370
Å
晶胞参数 c
16.3684
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/mmc
点群
6/mmm
晶体系统
Hexagonal
布拉维格子
Hexagonal P
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
10.81 8.1842 80.4 (0,0,0,2)
28.33 3.1498 7.9 (1,0,-1,0)
28.87 3.0930 56.9 (1,0,-1,1)
30.41 2.9396 3.4 (1,0,-1,2)
32.83 2.7281 3.1 (0,0,0,6)
32.83 2.7279 5.6 (1,0,-1,3)
35.98 2.4960 100.0 (1,0,-1,4)
39.71 2.2698 36.0 (1,0,-1,5)
43.91 2.0621 20.9 (1,0,-1,6)
44.27 2.0461 7.5 (0,0,0,8)
48.49 1.8775 2.1 (1,0,-1,7)
50.17 1.8185 40.8 (2,-1,-1,0)
51.48 1.7752 10.1 (2,-1,-1,2)
53.40 1.7158 9.6 (1,0,-1,8)
56.20 1.6368 5.3 (0,0,0,10)
58.61 1.5750 7.1 (1,0,-1,9)
58.91 1.5676 7.3 (2,0,-2,1)
61.26 1.5132 1.8 (2,-1,-1,6)
63.27 1.4698 18.0 (2,0,-2,4)
65.80 1.4192 7.9 (2,0,-2,5)
68.83 1.3640 2.1 (0,0,0,12)
68.84 1.3639 5.5 (2,0,-2,6)
69.11 1.3592 11.3 (2,-1,-1,8)
69.92 1.3455 4.5 (1,0,-1,11)
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能量属性

形成能/原子
-1.21466
eV/atom
能量/原子
-5.77079
eV/atom
凸包距离
0.0290
eV/atom
未修正能量
-5.5348
eV/atom
体积/原子
23.44
ų
c/a 比
4.5005

电子属性

金属性
非金属
带隙
0.686
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
否
总磁矩
0.0008
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
56.925
GPa
剪切模量 GVRH
37.527
GPa
杨氏模量 E
92.299
GPa
泊松比 ν
0.230
Pugh 比 K/G
1.517
维氏硬度估算
7.240
GPa
韧性
Ductile
各向异性
0.058
拉梅 λ
31.907
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
Se · 0.500
元素家族
Metalloid-Nonmetal
溶质分数
0.500
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
0.0580
均匀泊松比 ν
0.2300
Debye 温度
455.1
K
声速
2,994.3
m/s
均匀度
0.2300

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-7940
参考引用

The crystal structure and related material properties of KNbSe2 were obtained from the Materials Project database (MP-ID: mp-7940, 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_KNbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63703191
_cell_length_b   3.63703191
_cell_length_c   16.36843200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999832
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNbSe2
_chemical_formula_sum   'K2 Nb2 Se4'
_cell_volume   187.51324083
_cell_formula_units_Z   2
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
  K  K0  1  0.00000000  0.00000000  0.00000000  1.0
  K  K1  1  0.00000000  0.00000000  0.50000000  1.0
  Nb  Nb2  1  0.00000000  0.00000000  0.25000000  1.0
  Nb  Nb3  1  0.00000000  0.00000000  0.75000000  1.0
  Se  Se4  1  0.33333300  0.66666700  0.15044100  1.0
  Se  Se5  1  0.33333300  0.66666700  0.34955900  1.0
  Se  Se6  1  0.66666700  0.33333300  0.65044100  1.0
  Se  Se7  1  0.66666700  0.33333300  0.84955900  1.0
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