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P3Ir

弹性数据 ELA

MP-ID: mp-13853 · 空间群: Im-3 (#204)

基础信息

化学式
P3Ir
MP-ID
mp-13853
元素数
2
位点数
16
密度
7.2783
g/cm³
体积
260.22
ų
晶胞参数 a
6.9660
Å
晶胞参数 b
6.9660
Å
晶胞参数 c
6.9660
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
Im-3
点群
m-3
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
15.58 5.6877 2.4 (1,0,0)
22.10 4.0218 100.0 (1,1,-1)
27.16 3.2838 1.3 (1,1,0)
31.46 2.8439 90.3 (2,0,0)
35.29 2.5436 10.1 (2,1,-1)
38.78 2.3220 9.4 (1,1,-3)
38.78 2.3220 28.3 (3,-1,-1)
42.03 2.1498 1.9 (3,0,-1)
45.08 2.0109 4.9 (2,-2,2)
45.08 2.0109 9.9 (2,2,-2)
50.76 1.7986 5.8 (1,-1,3)
50.76 1.7986 59.8 (3,1,-3)
50.76 1.7986 6.2 (1,3,-1)
56.01 1.6419 23.4 (4,-2,0)
56.01 1.6419 23.4 (4,0,-2)
58.51 1.5775 2.9 (4,-1,-3)
65.66 1.4219 3.1 (0,0,4)
65.66 1.4219 4.6 (4,-4,0)
65.66 1.4219 1.5 (0,4,0)
70.21 1.3406 1.2 (1,1,-5)
70.21 1.3406 8.6 (5,-1,-3)
70.21 1.3406 6.6 (3,1,1)
74.62 1.2718 9.6 (4,-2,2)
74.62 1.2718 8.1 (4,2,-4)
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能量属性

形成能/原子
-0.73328
eV/atom
能量/原子
-20.57468
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-20.5747
eV/atom
体积/原子
16.26
ų
c/a 比
-

电子属性

金属性
非金属
带隙
0.085
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
170.079
GPa
剪切模量 GVRH
114.248
GPa
杨氏模量 E
280.040
GPa
泊松比 ν
0.226
Pugh 比 K/G
1.489
维氏硬度估算
17.077
GPa
韧性
Ductile
各向异性
0.001
拉梅 λ
93.914
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 · 0.750
元素家族
Metalloid-Nonmetal
溶质分数
0.250
间隙分数
0.750

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.0010
均匀泊松比 ν
0.2260
Debye 温度
515.3
K
声速
4,386.2
m/s
均匀度
0.2260

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-13853
参考引用

The crystal structure and related material properties of P3Ir were obtained from the Materials Project database (MP-ID: mp-13853, 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_P3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96602673
_cell_length_b   6.96602598
_cell_length_c   6.96602730
_cell_angle_alpha   109.47122149
_cell_angle_beta   109.47121932
_cell_angle_gamma   109.47122412
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P3Ir
_chemical_formula_sum   'P12 Ir4'
_cell_volume   260.21569759
_cell_formula_units_Z   4
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
  P  P0  1  0.50661821  0.86116300  0.64545321  1.0
  P  P1  1  0.21570979  0.86116300  0.35454679  1.0
  P  P2  1  0.78429021  0.13883700  0.64545321  1.0
  P  P3  1  0.13883700  0.35454679  0.49338179  1.0
  P  P4  1  0.49338179  0.13883700  0.35454679  1.0
  P  P5  1  0.13883700  0.64545321  0.78429021  1.0
  P  P6  1  0.35454679  0.21570979  0.86116300  1.0
  P  P7  1  0.86116300  0.64545321  0.50661821  1.0
  P  P8  1  0.64545321  0.78429021  0.13883700  1.0
  P  P9  1  0.86116300  0.35454679  0.21570979  1.0
  P  P10  1  0.64545321  0.50661821  0.86116300  1.0
  P  P11  1  0.35454679  0.49338179  0.13883700  1.0
  Ir  Ir12  1  0.50000000  0.00000000  0.00000000  1.0
  Ir  Ir13  1  -0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir14  1  -0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir15  1  0.50000000  0.50000000  0.50000000  1.0
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