LiFeP2O7

高熵材料 HEA

MP-ID: mp-752697 · 空间群: P-1 (#2)

Materials Project API

基础信息

化学式

LiFeP2O7

MP-ID

mp-752697

元素数

位点数

密度

2.8759

g/cm³

体积

546.75

Å³

晶胞参数 a

7.0331

晶胞参数 b

9.4727

晶胞参数 c

8.7479

α 角

109.67

β 角

87.08

γ 角

94.74

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

靶材 / 辐射源

横轴为 2θ (°)，纵轴为相对强度，CuKa ， λ=1.5406 Å

衍射峰（Top 24）

2θ	d (Å)	I	hkl
15.54	5.7015	67.6	(1,-1,0)
16.41	5.4027	81.5	(1,0,1)
16.64	5.3275	20.5	(1,1,0)
16.81	5.2726	42.0	(1,0,-1)
16.94	5.2349	2.8	(0,1,1)
19.96	4.4491	4.8	(0,2,0)
21.58	4.1175	11.2	(0,0,2)
22.15	4.0137	7.6	(1,-2,1)
24.00	3.7080	12.4	(1,2,-1)
24.05	3.7001	100.0	(0,2,-2)
24.82	3.5875	1.2	(1,1,-2)
25.42	3.5034	4.3	(2,0,0)
28.26	3.1584	44.8	(1,-2,-1)
28.37	3.1455	1.5	(0,3,-1)
29.06	3.0727	11.4	(2,1,-1)
29.28	3.0503	8.3	(1,2,1)
29.73	3.0051	16.1	(1,1,2)
30.34	2.9462	21.0	(2,-1,-1)
30.71	2.9111	5.7	(0,1,-3)
31.07	2.8781	51.2	(2,1,1)
31.38	2.8508	12.6	(2,-2,0)
31.93	2.8025	11.8	(1,-3,0)
32.27	2.7745	13.0	(1,-3,2)
33.16	2.7014	2.7	(2,0,2)

获取直接链接

能量属性

形成能/原子

-2.45182

eV/atom

能量/原子

-7.52869

eV/atom

凸包距离

0.0739

eV/atom

未修正能量

-6.8864

eV/atom

体积/原子

12.43

Å³

c/a 比

电子属性

金属性

金属

带隙

直接带隙

否

导带底 CBM

N/A

磁性属性

磁性

是

总磁矩

0.0000

μB

磁有序

AFM

磁性位点数

磁化强度/体积

0.000000

μB/Å³

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

O · 0.636

元素家族

Metalloid-Nonmetal

溶质分数

0.364

间隙分数

0.182

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

1.0336

高熵判据（>1.0 视为高熵）

混合熵 ΔS

8.5930

J/mol·K

Ω 参数

0.2822

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

39.194%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.8445

越小混合越稳定

价电子浓度 VEC

4.273

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-9.087

kJ/mol 且负值为放热混合

熵归一化

0.7456

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（2 个）

aaabvfxj aaadptmv

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-752697

参考引用

The crystal structure and related material properties of LiFeP2O7 were obtained from the Materials Project database (MP-ID: mp-752697, 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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_LiFeP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03304812
_cell_length_b   9.47270432
_cell_length_c   8.74791004
_cell_angle_alpha   109.66988508
_cell_angle_beta   87.07604071
_cell_angle_gamma   94.74481287
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeP2O7
_chemical_formula_sum   'Li4 Fe4 P8 O28'
_cell_volume   546.74774939
_cell_formula_units_Z   4
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
  Li  Li0  1  0.00000400  0.99999600  0.99998500  1.0
  Li  Li1  1  0.50000800  0.50000500  0.49999700  1.0
  Li  Li2  1  0.74998300  0.74998100  0.24995800  1.0
  Li  Li3  1  0.25004000  0.25003200  0.75004500  1.0
  Fe  Fe4  1  0.92148000  0.23040500  0.46408700  1.0
  Fe  Fe5  1  0.07849000  0.76959000  0.53588600  1.0
  Fe  Fe6  1  0.42143300  0.73036500  0.96409700  1.0
  Fe  Fe7  1  0.57856400  0.26962600  0.03593100  1.0
  P  P8  1  0.58624100  0.02154300  0.24147800  1.0
  P  P9  1  0.08622700  0.52155200  0.74152800  1.0
  P  P10  1  0.91378100  0.47844700  0.25846200  1.0
  P  P11  1  0.41376000  0.97844900  0.75852600  1.0
  P  P12  1  0.17796700  0.94849900  0.26124700  1.0
  P  P13  1  0.67796700  0.44853700  0.76128400  1.0
  P  P14  1  0.32204200  0.55146600  0.23872300  1.0
  P  P15  1  0.82201800  0.05150200  0.73874400  1.0
  O  O16  1  0.55653900  0.14993300  0.18167100  1.0
  O  O17  1  0.05651500  0.64994000  0.68171100  1.0
  O  O18  1  0.94348400  0.35006300  0.31828500  1.0
  O  O19  1  0.44345600  0.85007500  0.81834600  1.0
  O  O20  1  0.63724400  0.87311600  0.10763400  1.0
  O  O21  1  0.13720900  0.37314100  0.60765700  1.0
  O  O22  1  0.86279700  0.62686200  0.39233600  1.0
  O  O23  1  0.36276700  0.12688200  0.89236600  1.0
  O  O24  1  0.59494900  0.59996100  0.79181500  1.0
  O  O25  1  0.09495200  0.09996100  0.29183300  1.0
  O  O26  1  0.90504200  0.90004600  0.70816400  1.0
  O  O27  1  0.40504800  0.40003300  0.20819000  1.0
  O  O28  1  0.19579800  0.86906300  0.07567100  1.0
  O  O29  1  0.69583500  0.36909600  0.57569600  1.0
  O  O30  1  0.30416000  0.63090900  0.42431000  1.0
  O  O31  1  0.80419800  0.13093300  0.92432400  1.0
  O  O32  1  0.39076700  0.98258000  0.33058500  1.0
  O  O33  1  0.89075900  0.48262000  0.83064100  1.0
  O  O34  1  0.10924900  0.51738700  0.16935300  1.0
  O  O35  1  0.60922600  0.01740700  0.66941500  1.0
  O  O36  1  0.23097300  0.56017200  0.87486600  1.0
  O  O37  1  0.73099100  0.06020100  0.37486400  1.0
  O  O38  1  0.26900400  0.93978300  0.62514600  1.0
  O  O39  1  0.76903100  0.43982800  0.12512400  1.0
  O  O40  1  0.43554700  0.64931900  0.15304700  1.0
  O  O41  1  0.93551600  0.14937000  0.65305900  1.0
  O  O42  1  0.06446900  0.85063700  0.34694800  1.0
  O  O43  1  0.56446800  0.35068300  0.84696300  1.0

获取直接链接