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Ti3TeO8

弹性数据 ELA

MP-ID: mp-774922 · 空间群: P1 (#1)

基础信息

化学式
Ti3TeO8
MP-ID
mp-774922
元素数
3
位点数
12
密度
3.0660
g/cm³
体积
216.20
ų
晶胞参数 a
5.4993
Å
晶胞参数 b
5.5008
Å
晶胞参数 c
7.3427
Å
α 角
85.63
°
β 角
85.97
°
γ 角
77.88
°
空间群
P1
点群
1
晶体系统
Triclinic
布拉维格子
Triclinic P
稳定性
否
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
12.11 7.3100 35.6 (0,0,1)
16.51 5.3684 12.9 (1,0,0)
16.52 5.3675 22.7 (0,1,0)
19.89 4.4629 62.8 (0,1,1)
19.97 4.4465 30.5 (1,0,1)
20.86 4.2588 10.6 (1,1,0)
21.07 4.2165 73.1 (1,0,-1)
21.14 4.2018 100.0 (0,1,-1)
23.16 3.8405 30.1 (1,1,1)
24.35 3.6550 6.1 (0,0,2)
25.17 3.5378 9.5 (1,1,-1)
25.77 3.4569 11.1 (1,-1,0)
28.51 3.1309 28.1 (1,-1,-1)
28.62 3.1193 20.5 (1,-1,1)
28.67 3.1139 4.3 (0,1,2)
28.77 3.1026 26.8 (1,0,2)
30.34 2.9460 29.6 (1,0,-2)
30.44 2.9361 3.8 (0,1,-2)
30.70 2.9125 19.9 (1,1,2)
33.38 2.6842 3.8 (2,0,0)
33.39 2.6838 15.1 (0,2,0)
33.79 2.6529 8.6 (1,1,-2)
34.14 2.6265 22.8 (2,1,0)
34.14 2.6262 6.8 (1,2,0)
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能量属性

形成能/原子
-2.92666
eV/atom
能量/原子
-8.46112
eV/atom
凸包距离
0.0781
eV/atom
未修正能量
-8.0031
eV/atom
体积/原子
18.02
ų
c/a 比
-

电子属性

金属性
非金属
带隙
3.157
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
否
总磁矩
0.0015
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
6.146
GPa
剪切模量 GVRH
13.893
GPa
杨氏模量 E
23.769
GPa
泊松比 ν
-0.145
Pugh 比 K/G
0.442
维氏硬度估算
21.209
GPa
韧性
Ductile
各向异性
1.612
拉梅 λ
-3.116
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
O · 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
1.6120
均匀泊松比 ν
-0.1450
Debye 温度
364.9
K
声速
2,285.9
m/s
均匀度
-0.1450

关联任务

关联的计算任务 ID(4 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-774922
参考引用

The crystal structure and related material properties of Ti3TeO8 were obtained from the Materials Project database (MP-ID: mp-774922, 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_Ti3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49925000
_cell_length_b   5.50075156
_cell_length_c   7.34273280
_cell_angle_alpha   85.62590334
_cell_angle_beta   85.97377319
_cell_angle_gamma   77.88372903
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3TeO8
_chemical_formula_sum   'Ti3 Te1 O8'
_cell_volume   216.20223953
_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
  Ti  Ti0  1  0.88679100  0.99270100  0.88758600  1.0
  Ti  Ti1  1  0.60648200  0.50586200  0.36807700  1.0
  Ti  Ti2  1  0.40684000  0.01705600  0.61843200  1.0
  Te  Te3  1  0.16883100  0.40563000  0.11658600  1.0
  O  O4  1  0.00466600  0.65281900  0.94221600  1.0
  O  O5  1  0.94915400  0.51280100  0.32082900  1.0
  O  O6  1  0.56170600  0.07170000  0.81873100  1.0
  O  O7  1  0.49595000  0.21227700  0.41890400  1.0
  O  O8  1  0.51265200  0.69335800  0.56595900  1.0
  O  O9  1  0.41463200  0.63412200  0.18380600  1.0
  O  O10  1  0.07431100  0.07773800  0.68754900  1.0
  O  O11  1  0.91798500  0.17553600  0.07132600  1.0
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