导航

HEAS Data Platform · 材料科学计算数据库

In2HgTe4

弹性数据 ELA

MP-ID: mp-19765 · 空间群: I-4 (#82)

基础信息

化学式
In2HgTe4
MP-ID
mp-19765
元素数
3
位点数
7
密度
6.1471
g/cm³
体积
254.10
ų
晶胞参数 a
6.3521
Å
晶胞参数 b
6.3521
Å
晶胞参数 c
7.7351
Å
α 角
114.24
°
β 角
114.24
°
γ 角
90.00
°
空间群
I-4
点群
-4
晶体系统
Tetragonal
布拉维格子
Tetragonal I
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 24)
2θd (Å)Ihkl
14.06 6.2974 3.1 (0,0,1)
15.62 5.6716 6.5 (1,0,0)
19.77 4.4916 6.9 (1,1,-1)
24.34 3.6568 100.0 (1,1,0)
25.43 3.5024 6.6 (1,0,1)
31.55 2.8358 9.0 (2,0,0)
32.31 2.7712 4.9 (2,1,-1)
32.31 2.7712 4.9 (2,-1,-1)
34.80 2.5783 6.1 (1,1,1)
38.25 2.3528 3.7 (2,1,0)
38.44 2.3416 2.8 (1,0,2)
40.15 2.2458 25.4 (2,2,-2)
40.33 2.2361 49.7 (2,0,1)
42.75 2.1153 1.0 (2,2,-1)
43.09 2.0991 2.2 (0,0,3)
43.33 2.0881 4.1 (3,0,-1)
45.14 2.0087 1.7 (3,1,-2)
47.51 1.9137 29.9 (3,1,-1)
47.83 1.9017 14.4 (1,1,2)
54.16 1.6935 2.6 (3,1,0)
56.66 1.6245 1.6 (3,2,-1)
56.66 1.6245 1.6 (3,2,-4)
58.08 1.5880 3.9 (0,4,-2)
58.08 1.5880 3.9 (4,0,-2)
获取直接链接

能量属性

形成能/原子
-0.40480
eV/atom
能量/原子
-28.43250
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-28.4325
eV/atom
体积/原子
36.30
ų
c/a 比
1.2177

电子属性

金属性
非金属
带隙
0.530
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
20.250
GPa
剪切模量 GVRH
12.565
GPa
杨氏模量 E
31.235
GPa
泊松比 ν
0.243
Pugh 比 K/G
1.612
维氏硬度估算
2.030
GPa
韧性
Ductile
各向异性
0.793
拉梅 λ
11.873
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
Te · 0.571
元素家族
Metalloid-Nonmetal
溶质分数
0.429
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
0.7930
均匀泊松比 ν
0.2430
Debye 温度
185.0
K
声速
1,585.9
m/s
均匀度
0.2430

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-19765
参考引用

The crystal structure and related material properties of In2HgTe4 were obtained from the Materials Project database (MP-ID: mp-19765, 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_In2HgTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35213157
_cell_length_b   6.35213190
_cell_length_c   7.73509375
_cell_angle_alpha   114.24282531
_cell_angle_beta   114.24282464
_cell_angle_gamma   89.99999714
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2HgTe4
_chemical_formula_sum   'In2 Hg1 Te4'
_cell_volume   254.09628894
_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
  In  In0  1  0.25000000  0.75000000  0.50000000  1.0
  In  In1  1  0.50000000  0.50000000  0.00000000  1.0
  Hg  Hg2  1  0.00000000  -0.00000000  0.00000000  1.0
  Te  Te3  1  0.86261448  0.90563531  0.27373660  1.0
  Te  Te4  1  0.41112313  0.36810129  0.27373660  1.0
  Te  Te5  1  0.09436469  0.58887687  0.72626340  1.0
  Te  Te6  1  0.63189871  0.13738552  0.72626340  1.0
获取直接链接