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TaAlO4

弹性数据 ELA

MP-ID: mp-760396 · 空间群: I4_1md (#109)

基础信息

化学式
TaAlO4
MP-ID
mp-760396
元素数
3
位点数
12
密度
7.0821
g/cm³
体积
127.52
ų
晶胞参数 a
5.5019
Å
晶胞参数 b
5.5019
Å
晶胞参数 c
5.5019
Å
α 角
107.10
°
β 角
107.10
°
γ 角
114.32
°
空间群
I4_1md
点群
4mm
晶体系统
Tetragonal
布拉维格子
Tetragonal I
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 24)
2θd (Å)Ihkl
20.15 4.4074 98.1 (1,0,-1)
27.28 3.2687 100.0 (1,-1,1)
34.15 2.6254 56.6 (2,-1,-1)
35.82 2.5069 72.8 (1,1,-2)
38.97 2.3113 20.5 (2,-2,0)
40.95 2.2037 4.7 (2,0,-2)
43.79 2.0673 1.6 (2,-2,1)
44.25 2.0469 14.0 (2,-1,-2)
47.79 1.9030 11.7 (2,1,-2)
52.77 1.7348 17.4 (3,-2,-1)
53.96 1.6993 64.5 (3,-1,-2)
55.91 1.6446 14.2 (2,1,-3)
56.29 1.6343 16.9 (2,-2,2)
60.41 1.5324 10.8 (3,-2,-2)
62.23 1.4919 7.0 (2,2,-2)
63.30 1.4691 4.8 (3,0,-3)
63.66 1.4618 15.0 (3,-3,1)
68.54 1.3691 19.8 (4,-2,-1)
69.22 1.3572 14.0 (3,1,-3)
70.24 1.3400 6.9 (4,-1,-2)
74.26 1.2772 9.1 (4,-3,-1)
75.91 1.2535 7.2 (2,2,-4)
76.89 1.2399 5.6 (4,-1,-3)
80.79 1.1896 5.0 (4,-3,-2)
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能量属性

形成能/原子
-3.34502
eV/atom
能量/原子
-9.24575
eV/atom
凸包距离
0.0663
eV/atom
未修正能量
-8.7878
eV/atom
体积/原子
10.63
ų
c/a 比
1.0000

电子属性

金属性
非金属
带隙
2.590
eV
直接带隙
是
导带底 CBM
N/A
eV

磁性属性

磁性
否
总磁矩
0.0000
μB
磁有序
NM
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
215.809
GPa
剪切模量 GVRH
117.113
GPa
杨氏模量 E
297.521
GPa
泊松比 ν
0.270
Pugh 比 K/G
1.843
维氏硬度估算
12.870
GPa
韧性
Brittle
各向异性
0.779
拉梅 λ
137.734
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
0.7790
均匀泊松比 ν
0.2700
Debye 温度
670.0
K
声速
4,525.5
m/s
均匀度
0.2700

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-760396
参考引用

The crystal structure and related material properties of TaAlO4 were obtained from the Materials Project database (MP-ID: mp-760396, database version v2026.09.28).

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_TaAlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50194449
_cell_length_b   5.50194449
_cell_length_c   5.50194449
_cell_angle_alpha   107.10388662
_cell_angle_beta   107.10388662
_cell_angle_gamma   114.31730937
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlO4
_chemical_formula_sum   'Ta2 Al2 O8'
_cell_volume   127.51754341
_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
  Ta  Ta0  1  0.26173300  0.76173300  0.50000000  1.0
  Ta  Ta1  1  0.01173300  0.01173300  0.00000000  1.0
  Al  Al2  1  0.75138500  0.25138500  0.50000000  1.0
  Al  Al3  1  0.50138500  0.50138500  0.00000000  1.0
  O  O4  1  0.93386000  0.74025900  0.19360100  1.0
  O  O5  1  0.45275600  0.25318200  0.19957400  1.0
  O  O6  1  0.99025900  0.29665900  0.30639900  1.0
  O  O7  1  0.50318200  0.80360700  0.30042600  1.0
  O  O8  1  0.99025900  0.68386000  0.69360100  1.0
  O  O9  1  0.50318200  0.20275600  0.69957400  1.0
  O  O10  1  0.05360700  0.25318200  0.80042600  1.0
  O  O11  1  0.54665900  0.74025900  0.80639900  1.0
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