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CuAu2C4N4(Cl2O3)2

高熵材料 HEA

MP-ID: mp-1190989 · 空间群: P-1 (#2)

基础信息

化学式
CuAu2C4N4(Cl2O3)2
MP-ID
mp-1190989
元素数
6
位点数
21
密度
3.0880
g/cm³
体积
429.85
ų
晶胞参数 a
4.7437
Å
晶胞参数 b
9.7265
Å
晶胞参数 c
9.4370
Å
α 角
88.45
°
β 角
81.82
°
γ 角
93.62
°
空间群
P-1
点群
-1
晶体系统
Triclinic
布拉维格子
Triclinic 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 24)
2θd (Å)Ihkl
9.12 9.7007 7.3 (0,1,0)
9.47 9.3348 100.0 (0,0,1)
12.92 6.8524 6.9 (0,1,1)
18.29 4.8503 51.9 (0,2,0)
18.94 4.6847 22.3 (1,0,0)
19.01 4.6674 44.1 (0,0,2)
19.94 4.4525 39.9 (1,0,1)
20.32 4.3697 13.6 (0,2,1)
20.95 4.2412 11.2 (0,2,-1)
21.43 4.1472 3.4 (0,1,-2)
22.43 3.9640 23.4 (1,0,-1)
24.91 3.5743 10.5 (1,0,2)
25.53 3.4897 21.0 (1,-2,0)
26.01 3.4262 16.9 (0,2,2)
26.53 3.3595 55.0 (1,-2,1)
26.99 3.3035 18.3 (0,2,-2)
27.83 3.2060 21.7 (1,2,1)
28.01 3.1850 17.4 (1,-2,-1)
28.69 3.1116 2.0 (0,0,3)
28.88 3.0910 11.4 (1,0,-2)
29.73 3.0055 1.3 (1,-1,-2)
30.14 2.9655 8.4 (1,2,-1)
30.72 2.9105 5.1 (1,-2,2)
31.44 2.8454 10.9 (1,2,2)
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能量属性

形成能/原子
0.22444
eV/atom
能量/原子
-5.39489
eV/atom
凸包距离
1.2129
eV/atom
未修正能量
-5.3489
eV/atom
体积/原子
20.47
ų
c/a 比
-

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
5.0000
μB
磁有序
FM
磁性位点数
6
磁化强度/体积
0.011630
μB/ų

弹性属性

弹性数据暂不开放

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 · 0.286
元素家族
Metalloid-Nonmetal
溶质分数
0.714
间隙分数
0.381

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
1.6744
高熵判据(>1.0 视为高熵)
混合熵 ΔS
13.9210
J/mol·K
Ω 参数
2.4564
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
30.520%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4201
越小混合越稳定
价电子浓度 VEC
5.381
价电子浓度,影响相稳定性
混合焓 ΔH_mix
-5.557
kJ/mol 且负值为放热混合
熵归一化
0.9345
固溶体倾向
0
相趋势
IM

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-1190989
参考引用

The crystal structure and related material properties of CuAu2C4N4(Cl2O3)2 were obtained from the Materials Project database (MP-ID: mp-1190989, 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_CuAu2C4N4(Cl2O3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74370925
_cell_length_b   9.72650532
_cell_length_c   9.43695699
_cell_angle_alpha   88.44922469
_cell_angle_beta   81.82361478
_cell_angle_gamma   93.61775742
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAu2C4N4(Cl2O3)2
_chemical_formula_sum   'Cu1 Au2 C4 N4 Cl4 O6'
_cell_volume   429.84725806
_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
  Cu  Cu0  1  0.50000000  0.00000000  0.50000000  1.0
  Au  Au1  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au2  1  0.00000000  0.50000000  0.00000000  1.0
  C  C3  1  0.21548600  0.02550200  0.80214300  1.0
  C  C4  1  0.78451400  0.97449800  0.19785700  1.0
  C  C5  1  0.14668300  0.63505900  0.13555400  1.0
  C  C6  1  0.85331700  0.36494100  0.86444600  1.0
  N  N7  1  0.33818800  0.02850100  0.68612600  1.0
  N  N8  1  0.66181200  0.97149900  0.31387400  1.0
  N  N9  1  0.21393500  0.70963600  0.22198600  1.0
  N  N10  1  0.78606500  0.29036400  0.77801400  1.0
  Cl  Cl11  1  0.70935700  0.82728600  0.91504300  1.0
  Cl  Cl12  1  0.29064300  0.17271400  0.08495700  1.0
  Cl  Cl13  1  0.71227900  0.39696100  0.19730400  1.0
  Cl  Cl14  1  0.28772100  0.60303900  0.80269600  1.0
  O  O15  1  0.88674700  0.84993600  0.57036200  1.0
  O  O16  1  0.11325300  0.15006400  0.42963800  1.0
  O  O17  1  0.11887100  0.84769400  0.49118500  1.0
  O  O18  1  0.88112900  0.15230600  0.50881500  1.0
  O  O19  1  0.62638500  0.50211000  0.47586300  1.0
  O  O20  1  0.37361500  0.49789000  0.52413700  1.0
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