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Ba(PdO2)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-759541 · 空间群: I4_1/a (#88)

基础信息

化学式
Ba(PdO2)2
MP-ID
mp-759541
元素数
3
位点数
14
密度
6.6602
g/cm³
体积
206.52
ų
晶胞参数 a
6.8269
Å
晶胞参数 b
6.8270
Å
晶胞参数 c
6.8268
Å
α 角
124.76
°
β 角
124.77
°
γ 角
81.93
°
空间群
I4_1/a
点群
4/m
晶体系统
Tetragonal
布拉维格子
Tetragonal I
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
16.43 5.3945 6.1 (0,1,0)
16.43 5.3943 6.1 (1,0,-1)
16.43 5.3938 6.1 (1,0,0)
16.43 5.3937 6.1 (0,1,-1)
26.37 3.3797 50.6 (1,1,0)
26.37 3.3797 50.6 (0,2,-1)
26.37 3.3796 50.6 (2,0,-1)
26.37 3.3796 50.6 (1,1,-2)
28.20 3.1649 19.2 (1,-1,-1)
28.20 3.1644 19.2 (1,-1,1)
29.58 3.0204 74.1 (1,2,-1)
29.58 3.0203 74.1 (2,1,-2)
29.58 3.0202 74.0 (2,1,-1)
29.58 3.0202 74.0 (1,2,-2)
32.81 2.7297 100.0 (0,1,1)
32.81 2.7297 56.2 (1,-2,0)
32.81 2.7297 56.1 (2,-1,-1)
32.81 2.7297 99.9 (1,0,-2)
32.81 2.7295 56.1 (1,0,1)
32.81 2.7295 99.9 (1,-2,1)
32.81 2.7295 99.9 (2,-1,0)
32.81 2.7294 56.1 (0,1,-2)
33.22 2.6972 69.6 (0,2,0)
33.22 2.6972 69.7 (2,0,-2)
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能量属性

形成能/原子
-1.51848
eV/atom
能量/原子
-6.09999
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-15.0359
eV/atom
体积/原子
14.75
ų
c/a 比
1.0000

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
4.0200
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.019470
μB/ų

弹性属性

体积模量 KVRH
65.978
GPa
剪切模量 GVRH
24.505
GPa
杨氏模量 E
65.416
GPa
泊松比 ν
0.335
Pugh 比 K/G
2.692
维氏硬度估算
1.078
GPa
韧性
Brittle
各向异性
5.232
拉梅 λ
49.641
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 · 0.571
元素家族
Metalloid-Nonmetal
溶质分数
0.429
间隙分数
0.000

高熵合金特征

综合指标雷达(归一化)
元素类别占比
混合熵 ΔS/R
0.9557
高熵判据(>1.0 视为高熵)
混合熵 ΔS
7.9457
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.127%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9230
越小混合越稳定
价电子浓度 VEC
5.429
价电子浓度,影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.8699
固溶体倾向
0
相趋势
IM

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.536
家族
O-rich Multi-Component
基质元素
O · 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
5.2320
均匀泊松比 ν
0.3350
Debye 温度
326.1
K
声速
2,152.2
m/s
均匀度
0.3350

关联任务

关联的计算任务 ID(3 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-759541
参考引用

The crystal structure and related material properties of Ba(PdO2)2 were obtained from the Materials Project database (MP-ID: mp-759541, database version v2026.09.28).

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_Ba(PdO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82685998
_cell_length_b   6.82699343
_cell_length_c   6.82683227
_cell_angle_alpha   124.76103337
_cell_angle_beta   124.77031739
_cell_angle_gamma   81.92584123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(PdO2)2
_chemical_formula_sum   'Ba2 Pd4 O8'
_cell_volume   206.52297862
_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
  Ba  Ba0  1  0.37504776  0.12507862  0.25003930  1.0
  Ba  Ba1  1  0.62495224  0.87492138  0.74996070  1.0
  Pd  Pd2  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd3  1  -0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd4  1  -0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd5  1  -0.00000000  0.50000000  0.50000000  1.0
  O  O6  1  0.97973891  0.32043959  0.13721204  1.0
  O  O7  1  0.82040577  0.18328401  0.34069553  1.0
  O  O8  1  0.34253038  0.47977198  0.15934663  1.0
  O  O9  1  0.31677846  0.15745332  0.63719891  1.0
  O  O10  1  0.68322154  0.84254668  0.36280109  1.0
  O  O11  1  0.65746962  0.52022802  0.84065337  1.0
  O  O12  1  0.17959423  0.81671599  0.65930447  1.0
  O  O13  1  0.02026109  0.67956041  0.86278796  1.0
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