导航

HEAS Data Platform · 材料科学计算数据库

NbTlO3

弹性数据 ELA

MP-ID: mp-977408 · 空间群: Pm-3m (#221)

基础信息

化学式
NbTlO3
MP-ID
mp-977408
元素数
3
位点数
5
密度
8.2673
g/cm³
体积
69.35
ų
晶胞参数 a
4.1086
Å
晶胞参数 b
4.1086
Å
晶胞参数 c
4.1086
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pm-3m
点群
m-3m
晶体系统
Cubic
布拉维格子
Cubic 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 13)
2θd (Å)Ihkl
21.63 4.1086 10.4 (1,0,0)
30.78 2.9052 100.0 (1,1,0)
37.93 2.3721 11.6 (1,1,1)
44.08 2.0543 28.3 (2,0,0)
49.62 1.8374 5.8 (2,1,0)
54.72 1.6773 40.7 (2,1,1)
64.11 1.4526 17.7 (2,2,0)
68.52 1.3695 3.1 (2,2,1)
72.79 1.2992 17.7 (3,1,0)
76.97 1.2388 4.0 (3,1,1)
81.08 1.1860 6.0 (2,2,2)
85.15 1.1395 1.5 (3,2,0)
89.19 1.0981 21.9 (3,2,1)
获取直接链接

能量属性

形成能/原子
-2.36247
eV/atom
能量/原子
-7.82580
eV/atom
凸包距离
0.0907
eV/atom
未修正能量
-7.4136
eV/atom
体积/原子
13.87
ų
c/a 比
-

电子属性

金属性
非金属
带隙
0.112
eV
直接带隙
是
导带底 CBM
N/A
eV

磁性属性

磁性
否
总磁矩
0.0005
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
176.002
GPa
剪切模量 GVRH
93.616
GPa
杨氏模量 E
238.552
GPa
泊松比 ν
0.274
Pugh 比 K/G
1.880
维氏硬度估算
10.599
GPa
韧性
Brittle
各向异性
0.221
拉梅 λ
113.591
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 · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
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
0.2210
均匀泊松比 ν
0.2740
Debye 温度
487.9
K
声速
3,746.6
m/s
均匀度
0.2740

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-977408
参考引用

The crystal structure and related material properties of NbTlO3 were obtained from the Materials Project database (MP-ID: mp-977408, 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_NbTlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10855100
_cell_length_b   4.10855100
_cell_length_c   4.10855100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlO3
_chemical_formula_sum   'Nb1 Tl1 O3'
_cell_volume   69.35312693
_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
  Nb  Nb0  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0
获取直接链接