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CsAgSe4

弹性数据 ELA

MP-ID: mp-18105 · 空间群: P2_12_12_1 (#19)

基础信息

化学式
CsAgSe4
MP-ID
mp-18105
元素数
3
位点数
24
密度
4.8391
g/cm³
体积
764.01
ų
晶胞参数 a
5.8520
Å
晶胞参数 b
9.2537
Å
晶胞参数 c
14.1084
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_12_12_1
点群
222
晶体系统
Orthorhombic
布拉维格子
Orthorhombic P
稳定性
是
堆积分数
0.5240

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
11.44 7.7378 35.9 (0,1,1)
12.55 7.0542 22.2 (0,0,2)
15.80 5.6100 29.6 (0,1,2)
17.93 4.9460 24.8 (1,1,0)
19.01 4.6675 1.3 (1,1,1)
19.18 4.6268 6.1 (0,2,0)
19.71 4.5040 3.7 (1,0,2)
20.20 4.3965 19.1 (0,2,1)
21.95 4.0497 13.2 (1,1,2)
22.99 3.8689 2.4 (0,2,2)
24.53 3.6295 55.1 (1,2,0)
25.25 3.5271 49.6 (0,0,4)
25.34 3.5150 43.2 (1,2,1)
26.15 3.4081 41.9 (1,1,3)
27.03 3.2982 12.6 (0,2,3)
27.05 3.2958 78.4 (0,1,4)
27.64 3.2273 89.2 (1,2,2)
29.57 3.0208 55.3 (1,0,4)
29.65 3.0134 13.3 (0,3,1)
31.13 2.8733 77.0 (1,2,3)
31.14 2.8717 37.6 (1,1,4)
31.22 2.8650 6.5 (2,0,1)
31.66 2.8262 20.1 (0,3,2)
32.72 2.7369 100.0 (2,1,1)
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能量属性

形成能/原子
-0.71284
eV/atom
能量/原子
-3.66860
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-17.7693
eV/atom
体积/原子
31.83
ų
c/a 比
-

电子属性

金属性
非金属
带隙
1.267
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
8.401
GPa
剪切模量 GVRH
5.594
GPa
杨氏模量 E
13.734
GPa
泊松比 ν
0.228
Pugh 比 K/G
1.502
维氏硬度估算
0.403
GPa
韧性
Ductile
各向异性
1.000
拉梅 λ
4.672
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 · 0.667
元素家族
Metalloid-Nonmetal
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
1.0000
均匀泊松比 ν
0.2280
Debye 温度
193.2
K
声速
1,190.6
m/s
均匀度
0.2280

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-18105
参考引用

The crystal structure and related material properties of CsAgSe4 were obtained from the Materials Project database (MP-ID: mp-18105, 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_CsAgSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85201733
_cell_length_b   9.25367473
_cell_length_c   14.10842280
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsAgSe4
_chemical_formula_sum   'Cs4 Ag4 Se16'
_cell_volume   764.00869196
_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
  Cs  Cs0  1  0.33685981  0.55940953  0.66731126  1.0
  Cs  Cs1  1  0.83685981  0.94059047  0.33268874  1.0
  Cs  Cs2  1  0.66314019  0.05940953  0.83268874  1.0
  Cs  Cs3  1  0.16314019  0.44059047  0.16731126  1.0
  Ag  Ag4  1  0.54645695  0.12705257  0.55687885  1.0
  Ag  Ag5  1  0.04645695  0.37294743  0.44312115  1.0
  Ag  Ag6  1  0.45354305  0.62705257  0.94312115  1.0
  Ag  Ag7  1  0.95354305  0.87294743  0.05687885  1.0
  Se  Se8  1  0.87407985  0.30403806  0.60899510  1.0
  Se  Se9  1  0.37407985  0.19596194  0.39100490  1.0
  Se  Se10  1  0.12592015  0.80403806  0.89100490  1.0
  Se  Se11  1  0.62592015  0.69596194  0.10899510  1.0
  Se  Se12  1  0.14118193  0.13381271  0.66926312  1.0
  Se  Se13  1  0.64118193  0.36618729  0.33073688  1.0
  Se  Se14  1  0.85881807  0.63381271  0.83073688  1.0
  Se  Se15  1  0.35881807  0.86618729  0.16926312  1.0
  Se  Se16  1  0.79889515  0.13235506  0.09583938  1.0
  Se  Se17  1  0.29889515  0.36764494  0.90416062  1.0
  Se  Se18  1  0.20110485  0.63235506  0.40416062  1.0
  Se  Se19  1  0.70110485  0.86764494  0.59583938  1.0
  Se  Se20  1  0.41008286  0.07647441  0.07307417  1.0
  Se  Se21  1  0.91008286  0.42352559  0.92692583  1.0
  Se  Se22  1  0.58991714  0.57647441  0.42692583  1.0
  Se  Se23  1  0.08991714  0.92352559  0.57307417  1.0
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