导航

HEAS Data Platform · 材料科学计算数据库

CsK2Bi

弹性数据 ELA

MP-ID: mp-863759 · 空间群: Fm-3m (#225)

基础信息

化学式
CsK2Bi
MP-ID
mp-863759
元素数
3
位点数
4
密度
4.0831
g/cm³
体积
170.84
ų
晶胞参数 a
6.2283
Å
晶胞参数 b
6.2283
Å
晶胞参数 c
6.2283
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
空间群
Fm-3m
点群
m-3m
晶体系统
Cubic
布拉维格子
Cubic F
稳定性
是
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 20)
2θd (Å)Ihkl
17.44 5.0854 6.5 (1,1,1)
20.16 4.4041 41.5 (1,1,0)
28.67 3.1142 100.0 (2,1,1)
33.75 2.6558 4.4 (2,2,1)
35.30 2.5427 14.3 (2,2,2)
40.99 2.2020 18.8 (2,2,0)
44.85 2.0207 2.2 (3,2,2)
46.09 1.9696 21.1 (3,2,1)
50.78 1.7980 40.1 (3,3,2)
54.10 1.6951 1.7 (3,3,1)
59.35 1.5571 12.5 (4,2,2)
62.37 1.4889 1.7 (4,3,2)
63.36 1.4680 10.8 (4,1,1)
67.22 1.3927 17.2 (4,3,1)
70.98 1.3279 6.3 (4,4,2)
74.66 1.2714 4.3 (4,4,4)
78.27 1.2215 4.9 (5,3,2)
81.83 1.1770 20.3 (5,2,1)
84.49 1.1467 1.3 (5,1,1)
88.88 1.1010 2.1 (4,4,0)
获取直接链接

能量属性

形成能/原子
-0.51107
eV/atom
能量/原子
-24.42288
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-24.4229
eV/atom
体积/原子
42.71
ų
c/a 比
-

电子属性

金属性
非金属
带隙
0.301
eV
直接带隙
是
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
10.835
GPa
剪切模量 GVRH
6.637
GPa
杨氏模量 E
16.535
GPa
泊松比 ν
0.246
Pugh 比 K/G
1.633
维氏硬度估算
0.411
GPa
韧性
Ductile
各向异性
0.523
拉梅 λ
6.410
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
K · 0.500
元素家族
Alkali-AlkEarth
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
0.5230
均匀泊松比 ν
0.2460
Debye 温度
152.0
K
声速
1,414.7
m/s
均匀度
0.2460

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-863759
参考引用

The crystal structure and related material properties of CsK2Bi were obtained from the Materials Project database (MP-ID: mp-863759, 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_CsK2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22830641
_cell_length_b   6.22830641
_cell_length_c   6.22830641
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsK2Bi
_chemical_formula_sum   'Cs1 K2 Bi1'
_cell_volume   170.84210474
_cell_formula_units_Z   1
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
  Cs  Cs0  1  -0.00000000  0.00000000  0.00000000  1.0
  K  K1  1  0.75000000  0.75000000  0.75000000  1.0
  K  K2  1  0.25000000  0.25000000  0.25000000  1.0
  Bi  Bi3  1  0.50000000  0.50000000  0.50000000  1.0
获取直接链接