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HEAS Data Platform · 材料科学计算数据库

TiSe

传统材料 TRA 弹性数据 ELA

MP-ID: mp-10027 · 空间群: P6_3/mmc (#194)

基础信息

化学式
TiSe
MP-ID
mp-10027
元素数
2
位点数
4
密度
5.9250
g/cm³
体积
71.09
ų
晶胞参数 a
3.4386
Å
晶胞参数 b
3.4386
Å
晶胞参数 c
6.9426
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 23)
2θd (Å)Ihkl
25.66 3.4713 5.1 (0,0,0,2)
30.01 2.9779 32.0 (1,0,-1,0)
32.72 2.7368 18.6 (1,0,-1,1)
32.72 2.7368 9.3 (1,-1,0,1)
39.89 2.2602 100.0 (1,0,-1,2)
49.91 1.8273 7.6 (1,0,-1,3)
52.74 1.7357 10.7 (0,0,0,4)
53.28 1.7193 10.4 (1,1,-2,0)
53.28 1.7193 20.7 (2,-1,-1,0)
60.05 1.5407 3.4 (2,-1,-1,2)
61.88 1.4995 8.3 (1,0,-1,4)
62.37 1.4889 4.1 (2,0,-2,0)
63.95 1.4558 3.3 (2,0,-2,1)
68.58 1.3684 12.7 (2,0,-2,2)
68.58 1.3684 6.4 (2,-2,0,2)
75.56 1.2585 2.0 (1,0,-1,5)
76.00 1.2522 1.9 (2,0,-2,3)
78.27 1.2215 19.3 (2,-1,-1,4)
86.03 1.1301 2.4 (2,0,-2,4)
86.03 1.1301 1.2 (2,-2,0,4)
86.46 1.1255 1.2 (2,1,-3,0)
86.46 1.1255 2.3 (3,-1,-2,0)
87.88 1.1110 1.7 (3,-1,-2,1)
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能量属性

形成能/原子
-1.09833
eV/atom
能量/原子
-6.79403
eV/atom
凸包距离
0.2648
eV/atom
未修正能量
-6.5580
eV/atom
体积/原子
17.77
ų
c/a 比
2.0191

电子属性

金属性
金属
带隙
0
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
否
总磁矩
0.0009
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
μB/ų

弹性属性

体积模量 KVRH
105.341
GPa
剪切模量 GVRH
56.829
GPa
杨氏模量 E
144.502
GPa
泊松比 ν
0.271
Pugh 比 K/G
1.854
维氏硬度估算
7.324
GPa
韧性
Brittle
各向异性
0.230
拉梅 λ
67.455
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
Ti · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.000

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.533
家族
Ti-based Alloy
基质元素
Ti · 0.500

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.2300
均匀泊松比 ν
0.2710
Debye 温度
544.0
K
声速
3,447.0
m/s
均匀度
0.2710

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-10027
参考引用

The crystal structure and related material properties of TiSe were obtained from the Materials Project database (MP-ID: mp-10027, 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_TiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43855167
_cell_length_b   3.43855167
_cell_length_c   6.94264100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999360
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe
_chemical_formula_sum   'Ti2 Se2'
_cell_volume   71.08966656
_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
  Ti  Ti0  1  0.33333300  0.66666700  0.25000000  1.0
  Ti  Ti1  1  0.66666700  0.33333300  0.75000000  1.0
  Se  Se2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.00000000  0.00000000  0.50000000  1.0
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