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HEAS Data Platform · 材料科学计算数据库

Th3P4

弹性数据 ELA

MP-ID: mp-1347 · 空间群: I-43d (#220)

基础信息

化学式
Th3P4
MP-ID
mp-1347
元素数
2
位点数
14
密度
8.3501
g/cm³
体积
326.14
ų
晶胞参数 a
7.5106
Å
晶胞参数 b
7.5106
Å
晶胞参数 c
7.5106
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I-43d
点群
-43m
晶体系统
Cubic
布拉维格子
Cubic I
稳定性
是
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
25.15 3.5405 50.0 (1,-2,0)
25.15 3.5405 100.0 (2,-1,-1)
29.12 3.0662 15.6 (2,0,0)
32.65 2.7425 95.8 (2,1,-1)
38.85 2.3178 61.6 (3,0,-1)
41.66 2.1681 2.8 (2,2,-2)
46.85 1.9392 51.5 (3,1,-1)
49.28 1.8490 5.6 (1,-4,1)
49.28 1.8490 27.9 (4,-1,-2)
51.63 1.7703 9.6 (4,0,-2)
53.91 1.7008 26.0 (1,0,-4)
53.91 1.7008 16.9 (4,0,-3)
58.27 1.5834 10.0 (3,2,-1)
58.27 1.5834 2.6 (3,-1,2)
60.38 1.5331 2.6 (4,0,0)
66.46 1.4069 45.3 (5,0,-2)
68.42 1.3713 6.9 (4,2,-2)
70.35 1.3382 18.2 (5,0,-1)
74.16 1.2787 1.1 (2,4,-1)
74.16 1.2787 5.5 (4,2,-1)
76.03 1.2518 9.9 (6,-2,-2)
79.73 1.2027 1.9 (1,5,-1)
79.73 1.2027 9.4 (5,1,-1)
81.57 1.1802 33.6 (6,-1,-1)
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能量属性

形成能/原子
-1.61349
eV/atom
能量/原子
-38.24693
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-38.2469
eV/atom
体积/原子
23.30
ų
c/a 比
-

电子属性

金属性
非金属
带隙
0.262
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
是
总磁矩
0.0000
μB
磁有序
Unknown
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
108.466
GPa
剪切模量 GVRH
57.835
GPa
杨氏模量 E
147.321
GPa
泊松比 ν
0.274
Pugh 比 K/G
1.875
维氏硬度估算
7.289
GPa
韧性
Brittle
各向异性
0.009
拉梅 λ
69.909
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
P · 0.571
元素家族
Metalloid-Nonmetal
溶质分数
0.429
间隙分数
0.571

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.0090
均匀泊松比 ν
0.2740
Debye 温度
573.3
K
声速
2,930.0
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-1347
参考引用

The crystal structure and related material properties of Th3P4 were obtained from the Materials Project database (MP-ID: mp-1347, 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_Th3P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51062591
_cell_length_b   7.51062614
_cell_length_c   7.51062597
_cell_angle_alpha   109.47122017
_cell_angle_beta   109.47122079
_cell_angle_gamma   109.47121989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3P4
_chemical_formula_sum   'Th6 P8'
_cell_volume   326.14184610
_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
  Th  Th0  1  0.25000000  0.62500000  0.37500000  1.0
  Th  Th1  1  0.37500000  0.25000000  0.62500000  1.0
  Th  Th2  1  0.12500000  0.75000000  0.87500000  1.0
  Th  Th3  1  0.87500000  0.12500000  0.75000000  1.0
  Th  Th4  1  0.62500000  0.37500000  0.25000000  1.0
  Th  Th5  1  0.75000000  0.87500000  0.12500000  1.0
  P  P6  1  0.15633559  0.15633559  0.15633559  1.0
  P  P7  1  0.84366441  0.50000000  -0.00000000  1.0
  P  P8  1  0.00000000  0.84366441  0.50000000  1.0
  P  P9  1  0.50000000  -0.00000000  0.84366441  1.0
  P  P10  1  0.00000000  0.34366441  0.50000000  1.0
  P  P11  1  0.50000000  -0.00000000  0.34366441  1.0
  P  P12  1  0.34366441  0.50000000  -0.00000000  1.0
  P  P13  1  0.65633559  0.65633559  0.65633559  1.0
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