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Mg6ZrBi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022454 · 空间群: Amm2 (#38)

基础信息

化学式
Mg6ZrBi
MP-ID
mp-1022454
元素数
3
位点数
16
密度
4.0379
g/cm³
体积
366.86
ų
晶胞参数 a
5.2858
Å
晶胞参数 b
6.1814
Å
晶胞参数 c
11.2279
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Amm2
点群
mm2
晶体系统
Orthorhombic
布拉维格子
Orthorhombic 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
15.79 5.6140 71.8 (0,0,2)
16.37 5.4150 24.5 (0,1,1)
16.77 5.2858 64.9 (1,0,0)
23.11 3.8484 64.2 (1,0,2)
23.52 3.7825 25.2 (1,1,1)
27.87 3.2015 8.1 (0,1,3)
28.89 3.0907 18.1 (0,2,0)
31.88 2.8070 20.9 (0,0,4)
32.70 2.7384 10.9 (1,1,3)
33.09 2.7075 42.2 (0,2,2)
33.59 2.6681 24.5 (1,2,0)
33.92 2.6429 40.2 (2,0,0)
36.24 2.4791 57.5 (1,0,4)
37.32 2.4098 100.0 (1,2,2)
37.62 2.3912 17.7 (2,0,2)
37.88 2.3751 7.1 (2,1,1)
42.85 2.1106 3.1 (0,1,5)
43.56 2.0779 12.8 (0,2,4)
44.45 2.0382 5.0 (2,1,3)
44.72 2.0266 2.7 (0,3,1)
45.14 2.0087 11.0 (2,2,0)
46.32 1.9601 4.0 (1,1,5)
46.99 1.9339 18.6 (1,2,4)
47.24 1.9242 14.1 (2,0,4)
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能量属性

形成能/原子
0.01331
eV/atom
能量/原子
-2.76426
eV/atom
凸包距离
0.1068
eV/atom
未修正能量
-13.2839
eV/atom
体积/原子
22.93
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
否
总磁矩
0.0083
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000020
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
Mg · 0.750
元素家族
Alkali-AlkEarth
溶质分数
0.250
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
0.7356
高熵判据(>1.0 视为高熵)
混合熵 ΔS
6.1160
J/mol·K
Ω 参数
0.6343
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
0.000%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2340
越小混合越稳定
价电子浓度 VEC
2.625
价电子浓度,影响相稳定性
混合焓 ΔH_mix
-9.896
kJ/mol 且负值为放热混合
熵归一化
0.6696
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
B
评分
0.757
家族
Mg-based Alloy
基质元素
Mg · 0.750

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-1022454
参考引用

The crystal structure and related material properties of Mg6ZrBi were obtained from the Materials Project database (MP-ID: mp-1022454, 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_Mg6ZrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28577998
_cell_length_b   6.18142834
_cell_length_c   11.22789290
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6ZrBi
_chemical_formula_sum   'Mg12 Zr2 Bi2'
_cell_volume   366.85646929
_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
  Mg  Mg0  1  0.50000000  0.74821324  0.91805816  1.0
  Mg  Mg1  1  0.50000000  0.25178676  0.91805816  1.0
  Mg  Mg2  1  -0.00000000  0.25947165  0.57813105  1.0
  Mg  Mg3  1  -0.00000000  0.74052835  0.57813105  1.0
  Mg  Mg4  1  -0.00000000  0.50000000  0.83140075  1.0
  Mg  Mg5  1  -0.00000000  -0.00000000  0.83736500  1.0
  Mg  Mg6  1  0.50000000  0.24821324  0.41805816  1.0
  Mg  Mg7  1  0.50000000  0.75178676  0.41805816  1.0
  Mg  Mg8  1  -0.00000000  0.75947165  0.07813105  1.0
  Mg  Mg9  1  -0.00000000  0.24052835  0.07813105  1.0
  Mg  Mg10  1  -0.00000000  -0.00000000  0.33140075  1.0
  Mg  Mg11  1  -0.00000000  0.50000000  0.33736500  1.0
  Zr  Zr12  1  0.50000000  0.50000000  0.67010027  1.0
  Zr  Zr13  1  0.50000000  -0.00000000  0.17010027  1.0
  Bi  Bi14  1  0.50000000  -0.00000000  0.66875156  1.0
  Bi  Bi15  1  0.50000000  0.50000000  0.16875156  1.0
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