导航

HEAS Data Platform · 材料科学计算数据库

Tl(FeSe)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-3021 · 空间群: I4/mmm (#139)

基础信息

化学式
Tl(FeSe)2
MP-ID
mp-3021
元素数
3
位点数
5
密度
7.4614
g/cm³
体积
105.49
ų
晶胞参数 a
8.1275
Å
晶胞参数 b
8.1275
Å
晶胞参数 c
8.1275
Å
α 角
153.67
°
β 角
153.67
°
γ 角
37.58
°
空间群
I4/mmm
点群
4/mmm
晶体系统
Tetragonal
布拉维格子
Tetragonal I
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 24)
2θd (Å)Ihkl
11.50 7.6942 2.6 (1,1,-1)
23.12 3.8471 12.0 (2,2,-2)
24.73 3.6000 12.9 (1,0,0)
29.76 3.0022 100.0 (2,1,-1)
34.25 2.6182 16.9 (0,0,1)
34.99 2.5647 4.5 (3,3,-3)
36.24 2.4786 40.3 (1,1,0)
38.02 2.3668 24.6 (3,2,-2)
41.73 2.1645 1.2 (2,2,-1)
47.25 1.9236 10.3 (4,4,-4)
49.22 1.8514 23.7 (1,-1,1)
49.77 1.8322 34.9 (3,3,-2)
55.05 1.6682 4.5 (3,1,-1)
55.84 1.6464 3.1 (1,0,1)
58.58 1.5758 29.6 (2,1,0)
59.55 1.5523 6.6 (5,4,-4)
59.65 1.5502 4.3 (4,4,-3)
61.80 1.5011 3.8 (4,2,-2)
63.83 1.4582 11.0 (3,2,-1)
70.61 1.3339 12.1 (5,3,-3)
71.06 1.3267 2.1 (5,5,-4)
72.16 1.3091 7.4 (0,0,2)
72.19 1.3087 8.0 (6,5,-5)
73.91 1.2824 1.2 (6,6,-6)
获取直接链接

能量属性

形成能/原子
-0.41462
eV/atom
能量/原子
-5.67529
eV/atom
凸包距离
0.0317
eV/atom
未修正能量
-5.4865
eV/atom
体积/原子
21.10
ų
c/a 比
1.0000

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
5.7536
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.054540
μB/ų

弹性属性

体积模量 KVRH
38.004
GPa
剪切模量 GVRH
22.879
GPa
杨氏模量 E
57.165
GPa
泊松比 ν
0.249
Pugh 比 K/G
1.661
维氏硬度估算
3.894
GPa
韧性
Ductile
各向异性
0.473
拉梅 λ
22.751
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
Fe · 0.400
元素家族
3d-TM
溶质分数
0.600
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
1.0549
高熵判据(>1.0 视为高熵)
混合熵 ΔS
8.7706
J/mol·K
Ω 参数
1.1070
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
15.646%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3945
越小混合越稳定
价电子浓度 VEC
5.400
价电子浓度,影响相稳定性
混合焓 ΔH_mix
8.219
kJ/mol 且负值为放热混合
熵归一化
0.9602
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
0.532
家族
Fe-rich Multi-Component
基质元素
Fe · 0.400

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.4730
均匀泊松比 ν
0.2490
Debye 温度
239.7
K
声速
1,943.9
m/s
均匀度
0.2490

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-3021
参考引用

The crystal structure and related material properties of Tl(FeSe)2 were obtained from the Materials Project database (MP-ID: mp-3021, 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_Tl(FeSe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.12749565
_cell_length_b   8.12749565
_cell_length_c   8.12749565
_cell_angle_alpha   153.66624577
_cell_angle_beta   153.66624577
_cell_angle_gamma   37.58489183
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl(FeSe)2
_chemical_formula_sum   'Tl1 Fe2 Se2'
_cell_volume   105.48738081
_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
  Tl  Tl0  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.75000000  0.25000000  0.50000000  1.0
  Fe  Fe2  1  0.25000000  0.75000000  0.50000000  1.0
  Se  Se3  1  0.64269500  0.64269500  0.00000000  1.0
  Se  Se4  1  0.35730500  0.35730500  0.00000000  1.0
获取直接链接