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HEAS Data Platform · 材料科学计算数据库

TlCrTe2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-4638 · 空间群: P-3m1 (#164)

基础信息

化学式
TlCrTe2
MP-ID
mp-4638
元素数
3
位点数
4
密度
7.3060
g/cm³
体积
116.27
ų
晶胞参数 a
4.1098
Å
晶胞参数 b
4.1098
Å
晶胞参数 c
7.9489
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-3m1
点群
-3m
晶体系统
Trigonal
布拉维格子
Trigonal P
稳定性
是
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
11.13 7.9489 2.3 (0,0,0,1)
22.37 3.9744 2.6 (0,0,0,2)
25.02 3.5592 13.0 (1,0,-1,0)
27.46 3.2484 31.5 (0,1,-1,1)
27.46 3.2484 63.1 (1,0,-1,1)
33.81 2.6514 100.0 (1,0,-1,2)
33.83 2.6496 17.4 (0,0,0,3)
42.54 2.1254 2.0 (1,0,-1,3)
44.07 2.0549 28.8 (1,1,-2,0)
44.07 2.0549 14.4 (2,-1,-1,0)
45.65 1.9872 2.7 (0,0,0,4)
49.96 1.8254 1.8 (2,-1,-1,2)
51.34 1.7796 1.9 (2,0,-2,0)
52.71 1.7366 16.0 (2,0,-2,1)
52.76 1.7351 23.5 (1,0,-1,4)
56.67 1.6242 22.5 (2,0,-2,2)
56.69 1.6238 24.4 (2,-1,-1,3)
64.16 1.4516 8.9 (1,0,-1,5)
65.32 1.4285 5.5 (2,-1,-1,4)
71.07 1.3264 13.3 (3,-1,-2,1)
71.11 1.3257 9.5 (2,0,-2,4)
71.17 1.3248 2.8 (0,0,0,6)
74.46 1.2742 19.9 (3,-1,-2,2)
76.77 1.2416 2.6 (1,0,-1,6)
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能量属性

形成能/原子
-0.46606
eV/atom
能量/原子
-5.04384
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-30.2164
eV/atom
体积/原子
29.07
ų
c/a 比
1.9341

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
3.0431
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.026170
μB/ų

弹性属性

体积模量 KVRH
34.601
GPa
剪切模量 GVRH
20.607
GPa
杨氏模量 E
51.581
GPa
泊松比 ν
0.252
Pugh 比 K/G
1.679
维氏硬度估算
3.403
GPa
韧性
Ductile
各向异性
0.079
拉梅 λ
20.863
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
Te · 0.500
元素家族
Metalloid-Nonmetal
溶质分数
0.500
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
1.0397
高熵判据(>1.0 视为高熵)
混合熵 ΔS
8.6442
J/mol·K
Ω 参数
1.3334
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
10.738%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2304
越小混合越稳定
价电子浓度 VEC
4.250
价电子浓度,影响相稳定性
混合焓 ΔH_mix
6.811
kJ/mol 且负值为放热混合
熵归一化
0.9464
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
0.469
家族
Te-rich Multi-Component
基质元素
Te · 0.500

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.0790
均匀泊松比 ν
0.2520
Debye 温度
227.3
K
声速
1,864.9
m/s
均匀度
0.2520

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-4638
参考引用

The crystal structure and related material properties of TlCrTe2 were obtained from the Materials Project database (MP-ID: mp-4638, 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_TlCrTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.10983290
_cell_length_b   4.10983308
_cell_length_c   7.94888338
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999851
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCrTe2
_chemical_formula_sum   'Tl1 Cr1 Te2'
_cell_volume   116.27466903
_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
  Cr  Cr1  1  0.00000000  0.00000000  0.50000000  1.0
  Te  Te2  1  0.66666700  0.33333300  0.68330262  1.0
  Te  Te3  1  0.33333300  0.66666700  0.31669838  1.0
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