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MgSiN2

弹性数据 ELA

MP-ID: mp-1017514 · 空间群: R-3m (#166)

基础信息

化学式
MgSiN2
MP-ID
mp-1017514
元素数
3
位点数
4
密度
3.8723
g/cm³
体积
34.48
ų
晶胞参数 a
2.8515
Å
晶胞参数 b
2.8515
Å
晶胞参数 c
5.1657
Å
α 角
73.98
°
β 角
73.98
°
γ 角
60.00
°
空间群
R-3m
点群
-3m
晶体系统
Trigonal
布拉维格子
Trigonal R
稳定性
否
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 20)
2θd (Å)Ihkl
18.12 4.8963 12.5 (0,0,1)
36.71 2.4482 13.7 (0,0,2)
38.46 2.3407 20.1 (1,0,1)
38.46 2.3407 10.1 (1,1,0)
44.20 2.0492 100.0 (1,0,-1)
44.20 2.0492 50.0 (1,1,2)
57.65 1.5991 2.4 (1,1,3)
63.09 1.4735 27.6 (1,0,3)
63.09 1.4735 13.8 (1,1,-2)
65.46 1.4258 13.8 (1,-1,0)
65.46 1.4258 27.6 (2,1,1)
75.27 1.2624 8.4 (1,1,4)
77.47 1.2321 4.3 (1,-1,2)
77.47 1.2321 4.3 (2,1,3)
77.47 1.2321 4.3 (2,1,-1)
78.07 1.2241 6.1 (0,0,4)
78.56 1.2177 3.7 (2,0,0)
78.56 1.2177 1.8 (2,2,2)
82.40 1.1704 13.2 (2,0,2)
82.40 1.1704 6.6 (2,2,0)
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能量属性

形成能/原子
-1.06345
eV/atom
能量/原子
-6.99654
eV/atom
凸包距离
0.2826
eV/atom
未修正能量
-6.8160
eV/atom
体积/原子
8.62
ų
c/a 比
1.8115

电子属性

金属性
非金属
带隙
4.180
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
否
总磁矩
0.0000
μB
磁有序
NM
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
222.992
GPa
剪切模量 GVRH
171.341
GPa
杨氏模量 E
409.213
GPa
泊松比 ν
0.194
Pugh 比 K/G
1.301
维氏硬度估算
26.782
GPa
韧性
Ductile
各向异性
0.627
拉梅 λ
108.765
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
N · 0.500
元素家族
Metalloid-Nonmetal
溶质分数
0.500
间隙分数
0.750

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.6270
均匀泊松比 ν
0.1940
Debye 温度
1,065.3
K
声速
7,339.0
m/s
均匀度
0.1940

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-1017514
参考引用

The crystal structure and related material properties of MgSiN2 were obtained from the Materials Project database (MP-ID: mp-1017514, 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_MgSiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85152539
_cell_length_b   2.85152539
_cell_length_c   5.16567483
_cell_angle_alpha   73.97795788
_cell_angle_beta   73.97795788
_cell_angle_gamma   60.00001422
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSiN2
_chemical_formula_sum   'Mg1 Si1 N2'
_cell_volume   34.47891383
_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  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.50000000  1.0
  N  N2  1  0.76333700  0.76333700  0.70998900  1.0
  N  N3  1  0.23666300  0.23666300  0.29001100  1.0
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