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Ta2CuO6

弹性数据 ELA

MP-ID: mp-2220557 · 空间群: Imm2 (#44)

基础信息

化学式
Ta2CuO6
MP-ID
mp-2220557
元素数
3
位点数
9
密度
7.7209
g/cm³
体积
112.15
ų
晶胞参数 a
5.6994
Å
晶胞参数 b
5.3853
Å
晶胞参数 c
5.3887
Å
α 角
58.47
°
β 角
58.06
°
γ 角
58.10
°
空间群
Imm2
点群
mm2
晶体系统
Orthorhombic
布拉维格子
Orthorhombic I
稳定性
否
堆积分数
0.6800

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
19.58 4.5338 6.8 (1,0,0)
19.59 4.5325 6.7 (1,1,1)
20.64 4.3040 9.1 (0,0,1)
20.64 4.3030 9.1 (0,1,0)
22.99 3.8679 100.0 (1,0,1)
23.01 3.8644 100.0 (1,1,0)
23.79 3.7395 80.8 (0,1,1)
31.39 2.8497 69.5 (2,1,1)
33.33 2.6885 58.3 (1,-1,0)
33.33 2.6884 58.5 (1,1,2)
33.34 2.6878 58.3 (1,0,-1)
33.35 2.6868 58.4 (1,2,1)
34.08 2.6309 42.5 (0,1,-1)
37.85 2.3769 1.1 (2,0,1)
37.85 2.3767 1.1 (2,1,2)
37.88 2.3754 1.0 (2,1,0)
37.88 2.3749 1.1 (2,2,1)
39.45 2.2843 1.5 (1,-1,-1)
39.46 2.2838 1.4 (1,2,2)
39.59 2.2762 2.2 (1,0,2)
39.60 2.2761 2.1 (1,-1,1)
39.62 2.2750 2.1 (1,1,-1)
39.62 2.2745 2.2 (1,2,0)
39.76 2.2669 10.7 (2,0,0)
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能量属性

形成能/原子
-2.71813
eV/atom
能量/原子
-9.10933
eV/atom
凸包距离
0.0943
eV/atom
未修正能量
-8.6513
eV/atom
体积/原子
12.46
ų
c/a 比
-

电子属性

金属性
非金属
带隙
0.301
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
是
总磁矩
0.9871
μB
磁有序
FM
磁性位点数
1
磁化强度/体积
0.008800
μB/ų

弹性属性

体积模量 KVRH
133.739
GPa
剪切模量 GVRH
76.212
GPa
杨氏模量 E
192.139
GPa
泊松比 ν
0.261
Pugh 比 K/G
1.755
维氏硬度估算
10.070
GPa
韧性
Brittle
各向异性
1.401
拉梅 λ
82.931
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
1.4010
均匀泊松比 ν
0.2610
Debye 温度
479.8
K
声速
3,492.3
m/s
均匀度
0.2610

关联任务

关联的计算任务 ID(1 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-2220557
参考引用

The crystal structure and related material properties of Ta2CuO6 were obtained from the Materials Project database (MP-ID: mp-2220557, 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_Ta2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69938430
_cell_length_b   5.38531953
_cell_length_c   5.38871089
_cell_angle_alpha   58.46884827
_cell_angle_beta   58.05778479
_cell_angle_gamma   58.09598535
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuO6
_chemical_formula_sum   'Ta2 Cu1 O6'
_cell_volume   112.14539854
_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
  Ta  Ta0  1  0.00231600  0.00195600  0.99306400  1.0
  Ta  Ta1  1  0.49747600  0.50701900  0.49806500  1.0
  Cu  Cu2  1  0.75049200  0.83830500  0.66184800  1.0
  O  O3  1  0.16253700  0.77386300  0.34922000  1.0
  O  O4  1  0.33830500  0.15011000  0.72617100  1.0
  O  O5  1  0.75025300  0.39964900  0.10043700  1.0
  O  O6  1  0.24956100  0.64728700  0.85271700  1.0
  O  O7  1  0.70899300  0.78013500  0.34819200  1.0
  O  O8  1  0.79086800  0.15247500  0.72028800  1.0
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