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Sm3SiSe2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3253032 · 空间群: Immm (#71)

基础信息

化学式
Sm3SiSe2
MP-ID
mp-3253032
元素数
3
位点数
6
密度
6.7503
g/cm³
体积
156.72
ų
晶胞参数 a
7.2857
Å
晶胞参数 b
7.2857
Å
晶胞参数 c
7.2857
Å
α 角
146.52
°
β 角
132.16
°
γ 角
59.65
°
空间群
Immm
点群
mmm
晶体系统
Orthorhombic
布拉维格子
Orthorhombic I
稳定性
是
堆积分数
0.6800

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
16.56 5.3522 1.3 (0,1,-1)
22.32 3.9831 2.0 (1,0,-1)
25.97 3.4306 11.7 (1,2,-2)
25.97 3.4306 11.7 (2,1,-1)
26.04 3.4214 11.9 (1,-1,0)
26.04 3.4214 11.9 (0,0,1)
28.24 3.1604 1.4 (2,2,-2)
29.69 3.0089 3.5 (1,1,-2)
30.05 2.9736 100.0 (2,1,-2)
30.26 2.9539 49.7 (1,-1,1)
38.74 2.3244 2.2 (2,3,-3)
42.93 2.1069 18.1 (3,3,-3)
43.11 2.0985 18.8 (1,-1,-1)
43.17 2.0957 73.8 (0,3,-2)
50.90 1.7941 5.3 (3,3,-4)
50.90 1.7941 1.8 (3,3,-2)
51.02 1.7901 5.8 (2,1,-3)
51.02 1.7901 1.9 (1,2,0)
51.20 1.7841 1.9 (0,3,-3)
51.20 1.7841 1.9 (3,0,0)
51.24 1.7828 3.9 (2,-2,1)
53.42 1.7153 9.5 (2,4,-4)
53.42 1.7153 9.5 (4,2,-2)
53.57 1.7107 9.9 (2,-2,0)
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能量属性

形成能/原子
-1.77274
eV/atom
能量/原子
-22.87202
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-22.8720
eV/atom
体积/原子
26.12
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
0.0000
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

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
Sm · 0.500
元素家族
Lanthanide
溶质分数
0.500
间隙分数
0.167

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
1.0114
高熵判据(>1.0 视为高熵)
混合熵 ΔS
8.4088
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
23.064%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6207
越小混合越稳定
价电子浓度 VEC
5.000
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
0.9206
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
0.465
家族
Interstitial Alloy
基质元素
Sm · 0.500

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-3253032
参考引用

The crystal structure and related material properties of Sm3SiSe2 were obtained from the Materials Project database (MP-ID: mp-3253032, 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_Sm3SiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28571412
_cell_length_b   7.28571466
_cell_length_c   7.28571479
_cell_angle_alpha   146.52077935
_cell_angle_beta   132.16294040
_cell_angle_gamma   59.64692639
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3SiSe2
_chemical_formula_sum   'Sm3 Si1 Se2'
_cell_volume   156.72097837
_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
  Sm  Sm0  1  0.84185979  0.34185979  0.50000000  1.0
  Sm  Sm1  1  0.50000000  0.00000000  0.50000000  1.0
  Sm  Sm2  1  0.15814021  0.65814021  0.50000000  1.0
  Si  Si3  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se4  1  0.66828819  0.66828819  0.00000000  1.0
  Se  Se5  1  0.33171181  0.33171181  1.00000000  1.0
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