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HEAS Data Platform · 材料科学计算数据库

Ca(FeP)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-5597 · 空间群: I4/mmm (#139)

基础信息

化学式
Ca(FeP)2
MP-ID
mp-5597
元素数
3
位点数
5
密度
4.9359
g/cm³
体积
71.90
ų
晶胞参数 a
3.7963
Å
晶胞参数 b
3.7963
Å
晶胞参数 c
5.6653
Å
α 角
109.58
°
β 角
109.58
°
γ 角
90.00
°
空间群
I4/mmm
点群
4/mmm
晶体系统
Tetragonal
布拉维格子
Tetragonal I
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
17.78 4.9890 100.0 (0,0,1)
35.90 2.5017 19.0 (1,0,1)
35.90 2.5017 57.0 (1,0,-2)
36.00 2.4945 22.3 (0,0,2)
38.07 2.3639 36.2 (1,-1,1)
38.07 2.3639 72.3 (1,-1,-1)
38.07 2.3639 36.2 (1,1,-2)
47.93 1.8981 40.5 (2,0,-1)
47.93 1.8981 40.5 (0,2,-1)
49.91 1.8273 12.5 (1,-1,2)
49.91 1.8273 37.5 (1,1,1)
51.51 1.7741 5.4 (2,0,0)
51.51 1.7741 16.3 (2,0,-2)
51.75 1.7664 5.6 (1,0,2)
51.75 1.7664 1.9 (1,0,-3)
61.30 1.5121 3.5 (2,-1,1)
61.30 1.5121 10.6 (2,-1,-2)
61.30 1.5121 14.1 (1,-2,-1)
61.38 1.5105 4.1 (2,0,1)
61.38 1.5105 4.1 (0,2,-3)
61.38 1.5105 8.2 (2,0,-3)
66.09 1.4137 23.2 (1,-1,3)
66.09 1.4137 23.2 (1,-1,-3)
70.11 1.3422 11.9 (2,-2,0)
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能量属性

形成能/原子
-0.84302
eV/atom
能量/原子
-6.79833
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-11.4913
eV/atom
体积/原子
14.38
ų
c/a 比
1.4923

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
0.0000
μB
磁有序
Unknown
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
93.804
GPa
剪切模量 GVRH
79.373
GPa
杨氏模量 E
185.733
GPa
泊松比 ν
0.170
Pugh 比 K/G
1.182
维氏硬度估算
18.255
GPa
韧性
Ductile
各向异性
1.643
拉梅 λ
40.889
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
0.400

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
0.1861
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
24.215%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4349
越小混合越稳定
价电子浓度 VEC
5.600
价电子浓度,影响相稳定性
混合焓 ΔH_mix
-50.639
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
AM

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.633
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
1.6430
均匀泊松比 ν
0.1700
Debye 温度
540.2
K
声速
4,413.2
m/s
均匀度
0.1700

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-5597
参考引用

The crystal structure and related material properties of Ca(FeP)2 were obtained from the Materials Project database (MP-ID: mp-5597, 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_Ca(FeP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79624928
_cell_length_b   3.79624871
_cell_length_c   5.66530476
_cell_angle_alpha   109.57519121
_cell_angle_beta   109.57518006
_cell_angle_gamma   90.00001121
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(FeP)2
_chemical_formula_sum   'Ca1 Fe2 P2'
_cell_volume   71.89872824
_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
  Ca  Ca0  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
  P  P3  1  0.64358544  0.64358544  0.28716888  1.0
  P  P4  1  0.35641456  0.35641456  0.71283112  1.0
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