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CrNiAs

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-4989 · 空间群: P-62m (#189)

基础信息

化学式
CrNiAs
MP-ID
mp-4989
元素数
3
位点数
9
密度
7.6103
g/cm³
体积
121.50
ų
晶胞参数 a
6.2053
Å
晶胞参数 b
6.2053
Å
晶胞参数 c
3.6436
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-62m
点群
-6m2
晶体系统
Hexagonal
布拉维格子
Hexagonal P
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
16.50 5.3740 3.6 (1,-1,0,0)
16.50 5.3738 3.6 (1,0,-1,0)
16.50 5.3738 3.6 (0,1,-1,0)
24.43 3.6436 25.6 (0,0,0,1)
28.77 3.1027 13.2 (2,-1,-1,0)
28.77 3.1026 13.2 (1,-2,1,0)
28.78 3.1025 13.2 (1,1,-2,0)
29.62 3.0158 8.2 (1,-1,0,1)
29.62 3.0158 8.2 (1,0,-1,1)
29.62 3.0158 8.2 (0,1,-1,1)
38.09 2.3623 85.3 (2,-1,-1,1)
38.09 2.3623 85.3 (1,-2,1,1)
38.10 2.3622 85.2 (1,1,-2,1)
41.77 2.1626 99.9 (2,-2,0,1)
41.77 2.1625 100.0 (2,0,-2,1)
41.77 2.1625 100.0 (0,2,-2,1)
44.61 2.0312 18.7 (3,-2,-1,0)
44.61 2.0312 18.7 (2,-3,1,0)
44.61 2.0311 18.7 (3,-1,-2,0)
44.61 2.0311 18.7 (1,-3,2,0)
44.61 2.0311 18.7 (2,1,-3,0)
44.61 2.0311 18.7 (1,2,-3,0)
50.07 1.8218 99.9 (0,0,0,2)
50.98 1.7913 39.8 (3,-3,0,0)
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能量属性

形成能/原子
-0.21254
eV/atom
能量/原子
-6.91364
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-14.2559
eV/atom
体积/原子
13.50
ų
c/a 比
0.5872

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
9.4692
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.077940
μB/ų

弹性属性

体积模量 KVRH
130.106
GPa
剪切模量 GVRH
61.789
GPa
杨氏模量 E
160.033
GPa
泊松比 ν
0.295
Pugh 比 K/G
2.106
维氏硬度估算
6.340
GPa
韧性
Brittle
各向异性
0.103
拉梅 λ
88.913
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
Cr · 0.333
元素家族
3d-TM
溶质分数
0.667
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
1.0986
高熵判据(>1.0 视为高熵)
混合熵 ΔS
9.1339
J/mol·K
Ω 参数
4.8912
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
4.444%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2123
越小混合越稳定
价电子浓度 VEC
6.333
价电子浓度,影响相稳定性
混合焓 ΔH_mix
-3.111
kJ/mol 且负值为放热混合
熵归一化
1.0000
固溶体倾向
1
相趋势
SS

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.555
家族
Cr-rich Multi-Component
基质元素
Cr · 0.333

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.1030
均匀泊松比 ν
0.2950
Debye 温度
472.4
K
声速
3,180.7
m/s
均匀度
0.2950

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-4989
参考引用

The crystal structure and related material properties of CrNiAs were obtained from the Materials Project database (MP-ID: mp-4989, 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_CrNiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20529595
_cell_length_b   6.20528499
_cell_length_c   3.64362671
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00323395
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiAs
_chemical_formula_sum   'Cr3 Ni3 As3'
_cell_volume   121.49952679
_cell_formula_units_Z   3
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
  Cr  Cr0  1  0.40687641  0.40687602  0.50000000  1.0
  Cr  Cr1  1  0.59329782  0.99997869  0.50000000  1.0
  Cr  Cr2  1  0.99997908  0.59330172  0.50000000  1.0
  Ni  Ni3  1  0.74633677  0.74633488  -0.00000000  1.0
  Ni  Ni4  1  -0.00005468  0.25364041  0.00000000  1.0
  Ni  Ni5  1  0.25364206  -0.00005667  -0.00000000  1.0
  As  As6  1  0.66665312  0.33329983  -0.00000000  1.0
  As  As7  1  0.33329767  0.66665197  -0.00000000  1.0
  As  As8  1  -0.00002824  -0.00002685  0.50000000  1.0
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