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HEAS Data Platform · 材料科学计算数据库

MgPd5

传统材料 TRA 弹性数据 ELA

MP-ID: mp-976976 · 空间群: R32 (#155)

基础信息

化学式
MgPd5
MP-ID
mp-976976
元素数
2
位点数
6
密度
10.1518
g/cm³
体积
91.01
ų
晶胞参数 a
4.8061
Å
晶胞参数 b
4.8061
Å
晶胞参数 c
5.3312
Å
α 角
116.83
°
β 角
63.17
°
γ 角
120.00
°
空间群
R32
点群
32
晶体系统
Trigonal
布拉维格子
Trigonal R
稳定性
是
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
19.51 4.5496 13.2 (0,0,1)
22.33 3.9821 9.6 (1,-1,1)
22.33 3.9808 9.6 (0,1,0)
22.33 3.9808 9.6 (1,0,0)
25.05 3.5542 7.5 (0,1,-1)
25.05 3.5542 7.5 (1,0,1)
25.07 3.5520 7.5 (1,-1,0)
33.96 2.6400 2.6 (1,-1,2)
33.98 2.6382 2.5 (0,1,1)
33.98 2.6382 2.5 (1,0,-1)
37.42 2.4031 31.2 (1,1,0)
37.42 2.4030 31.3 (1,-2,1)
37.42 2.4030 31.3 (2,-1,1)
39.47 2.2831 5.5 (1,0,2)
39.49 2.2817 2.8 (1,-1,-1)
39.62 2.2748 100.0 (0,0,2)
42.53 2.1255 61.6 (1,-2,2)
42.53 2.1255 61.6 (2,-1,2)
42.54 2.1249 61.7 (1,1,1)
42.54 2.1249 61.7 (1,1,-1)
42.56 2.1242 61.5 (1,-2,0)
42.56 2.1242 61.5 (2,-1,0)
44.01 2.0575 1.4 (0,2,-1)
44.01 2.0575 1.4 (2,0,1)
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能量属性

形成能/原子
-0.33221
eV/atom
能量/原子
-4.92053
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-20.1357
eV/atom
体积/原子
15.17
ų
c/a 比
1.1093

电子属性

金属性
金属
带隙
0
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
140.811
GPa
剪切模量 GVRH
37.371
GPa
杨氏模量 E
103.001
GPa
泊松比 ν
0.378
Pugh 比 K/G
3.768
维氏硬度估算
0.523
GPa
韧性
Brittle
各向异性
0.658
拉梅 λ
115.897
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
Pd · 0.833
元素家族
N/A
溶质分数
0.167
间隙分数
0.000

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.712
家族
Binary Alloy
基质元素
Pd · 0.833

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.6580
均匀泊松比 ν
0.3780
Debye 温度
260.4
K
声速
2,165.4
m/s
均匀度
0.3780

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-976976
参考引用

The crystal structure and related material properties of MgPd5 were obtained from the Materials Project database (MP-ID: mp-976976, 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_MgPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80605972
_cell_length_b   4.80606158
_cell_length_c   5.33117182
_cell_angle_alpha   116.83451637
_cell_angle_beta   63.16548383
_cell_angle_gamma   119.99748751
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd5
_chemical_formula_sum   'Mg1 Pd5'
_cell_volume   91.01136802
_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
  Mg  Mg0  1  0.83333057  0.49999757  0.50000000  1.0
  Pd  Pd1  1  0.33325221  0.66833445  0.00007167  1.0
  Pd  Pd2  1  0.00166645  0.99991721  0.99992833  1.0
  Pd  Pd3  1  0.50171800  0.83178923  0.49518787  1.0
  Pd  Pd4  1  0.16512423  0.16838500  0.50481013  1.0
  Pd  Pd5  1  0.66490655  0.33157355  0.00000000  1.0
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