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Tl2Fe3Se4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1101014 · 空间群: P-1 (#2)

基础信息

化学式
Tl2Fe3Se4
MP-ID
mp-1101014
元素数
3
位点数
18
密度
6.9012
g/cm³
体积
429.33
ų
晶胞参数 a
5.5370
Å
晶胞参数 b
7.6221
Å
晶胞参数 c
10.8468
Å
α 角
69.70
°
β 角
89.49
°
γ 角
89.60
°
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
12.42 7.1262 20.9 (0,1,1)
17.43 5.0865 2.4 (0,0,2)
17.46 5.0787 2.4 (0,1,-1)
18.19 4.8774 2.5 (1,0,1)
18.30 4.8491 3.9 (1,0,-1)
20.25 4.3862 1.2 (1,1,0)
20.33 4.3686 1.7 (1,-1,0)
23.67 3.7588 15.7 (1,0,2)
23.72 3.7514 1.5 (1,1,2)
23.77 3.7436 14.0 (1,-1,1)
23.78 3.7417 15.4 (1,1,-1)
23.84 3.7329 14.0 (1,0,-2)
24.85 3.5825 1.3 (0,1,3)
24.91 3.5744 1.2 (0,2,0)
24.99 3.5631 30.5 (0,2,2)
28.34 3.1495 1.6 (1,2,1)
29.57 3.0208 100.0 (1,1,3)
29.69 3.0087 99.2 (1,2,0)
29.81 2.9973 99.9 (1,-2,0)
29.83 2.9950 98.9 (1,-1,-3)
32.34 2.7684 47.7 (2,0,0)
32.93 2.7202 45.7 (0,1,-3)
33.46 2.6777 1.2 (1,2,3)
34.66 2.5884 31.9 (2,1,1)
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能量属性

形成能/原子
-0.42879
eV/atom
能量/原子
-5.33286
eV/atom
凸包距离
0.0671
eV/atom
未修正能量
-5.1231
eV/atom
体积/原子
23.85
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
19.3248
μB
磁有序
FM
磁性位点数
6
磁化强度/体积
0.045010
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
Se · 0.444
元素家族
Metalloid-Nonmetal
溶质分数
0.556
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
1.0609
高熵判据(>1.0 视为高熵)
混合熵 ΔS
8.8200
J/mol·K
Ω 参数
1.1027
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
16.388%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4068
越小混合越稳定
价电子浓度 VEC
5.111
价电子浓度,影响相稳定性
混合焓 ΔH_mix
7.610
kJ/mol 且负值为放热混合
熵归一化
0.9656
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
C
评分
0.357
家族
Se-rich Multi-Component
基质元素
Se · 0.444

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-1101014
参考引用

The crystal structure and related material properties of Tl2Fe3Se4 were obtained from the Materials Project database (MP-ID: mp-1101014, 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_Tl2Fe3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53704100
_cell_length_b   7.62205807
_cell_length_c   10.84683565
_cell_angle_alpha   69.70276972
_cell_angle_beta   89.48891368
_cell_angle_gamma   89.59965098
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Fe3Se4
_chemical_formula_sum   'Tl4 Fe6 Se8'
_cell_volume   429.32997365
_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
  Tl  Tl0  1  0.00702200  0.74880300  0.74620900  1.0
  Tl  Tl1  1  0.50000000  0.50000000  0.00000000  1.0
  Tl  Tl2  1  0.99297800  0.25119700  0.25379100  1.0
  Tl  Tl3  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe4  1  0.25024700  0.00242800  0.99741200  1.0
  Fe  Fe5  1  0.74975300  0.99757200  0.00258800  1.0
  Fe  Fe6  1  0.74936500  0.74364700  0.25706200  1.0
  Fe  Fe7  1  0.25188000  0.49932600  0.49978500  1.0
  Fe  Fe8  1  0.74812000  0.50067400  0.50021500  1.0
  Fe  Fe9  1  0.25063500  0.25635300  0.74293800  1.0
  Se  Se10  1  0.50431100  0.98301800  0.82465200  1.0
  Se  Se11  1  0.99930700  0.27236900  0.92089500  1.0
  Se  Se12  1  0.00069300  0.72763100  0.07910500  1.0
  Se  Se13  1  0.49568900  0.01698200  0.17534800  1.0
  Se  Se14  1  0.50064000  0.46301200  0.32017500  1.0
  Se  Se15  1  0.00180900  0.78600100  0.42832400  1.0
  Se  Se16  1  0.99819100  0.21399900  0.57167600  1.0
  Se  Se17  1  0.49936000  0.53698800  0.67982500  1.0
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