基础信息
化学式
Li47Mn5As19
MP-ID
mp-532427
元素数
3
位点数
71
密度
3.1037
g/cm³
体积
1,083.12
ų
晶胞参数 a
4.3176
Å
晶胞参数 b
4.3176
Å
晶胞参数 c
82.1277
Å
α 角
60.04
°
β 角
60.04
°
γ 角
59.99
°
空间群
R3m
点群
3m
晶体系统
Trigonal
Bravais 格子
hR
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.59702
eV/atom
能量/原子
-3.75564
eV/atom
凸包距离
0.0538
eV/atom
未修正能量
-3.7556
eV/atom
体积/原子
15.26
ų
c/a 比
19.0215
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
Yes
总磁矩
22.9231
μB
磁有序
FM
磁性位点数
5
磁化强度/体积
0.021160
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Li · 0.662
元素家族
Alkali-AlkEarth
溶质分数
0.338
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.8127
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.7568
J/mol·K
Ω 参数
0.8922
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
11.803%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5270
越小混合越稳定
VEC
1.958
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-5.294
kJ/mol 且负值为放热混合
熵归一化
0.7398
固溶体倾向
0
相趋势
IM
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-532427
参考引用
The crystal structure and related material properties of Li47Mn5As19 were obtained from the Materials Project database (MP-ID: mp-532427, 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
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Li47Mn5As19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31762878
_cell_length_b 4.31762948
_cell_length_c 82.12767052
_cell_angle_alpha 60.03952921
_cell_angle_beta 60.03952369
_cell_angle_gamma 59.98602151
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li47Mn5As19
_chemical_formula_sum 'Li47 Mn5 As19'
_cell_volume 1083.12462487
_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
Li Li0 1 0.24296200 0.24296200 0.01423500 1.0
Li Li1 1 0.76202200 0.76202200 0.03752500 1.0
Li Li2 1 0.74453200 0.74453200 0.09295000 1.0
Li Li3 1 0.74452600 0.74452600 0.14556000 1.0
Li Li4 1 0.27247300 0.27247300 0.27271500 1.0
Li Li5 1 0.74777500 0.74777500 0.19776200 1.0
Li Li6 1 0.25379600 0.25379600 0.32835400 1.0
Li Li7 1 0.75752500 0.75752500 0.24880200 1.0
Li Li8 1 0.50937700 0.50937700 0.28798900 1.0
Li Li9 1 0.25178200 0.25178200 0.38135600 1.0
Li Li10 1 0.75325900 0.75325900 0.30209500 1.0
Li Li11 1 0.50639600 0.50639600 0.34110700 1.0
Li Li12 1 0.50542400 0.50542400 0.39391700 1.0
Li Li13 1 0.75214600 0.75214600 0.35494400 1.0
Li Li14 1 0.25101700 0.25101700 0.43409200 1.0
Li Li15 1 0.75102700 0.75102700 0.40776900 1.0
Li Li16 1 0.50499800 0.50499800 0.44659600 1.0
Li Li17 1 0.25131300 0.25131300 0.48663000 1.0
Li Li18 1 0.51321900 0.51321900 0.49788800 1.0
Li Li19 1 0.75280500 0.75280500 0.46007700 1.0
Li Li20 1 0.48508700 0.48508700 0.55493100 1.0
Li Li21 1 0.24641800 0.24641800 0.59263600 1.0
Li Li22 1 0.74395300 0.74395300 0.51410000 1.0
Li Li23 1 0.25005200 0.25005200 0.64471400 1.0
Li Li24 1 0.49732600 0.49732600 0.60566800 1.0
Li Li25 1 0.75241900 0.75241900 0.56536600 1.0
Li Li26 1 0.49532600 0.49532600 0.65862900 1.0
Li Li27 1 0.25011400 0.25011400 0.69737700 1.0
Li Li28 1 0.74860400 0.74860400 0.61859200 1.0
Li Li29 1 0.74945600 0.74945600 0.67112400 1.0
Li Li30 1 0.49580800 0.49580800 0.71120500 1.0
Li Li31 1 0.25039000 0.25039000 0.74998900 1.0
Li Li32 1 0.49579400 0.49579400 0.76384000 1.0
Li Li33 1 0.74995000 0.74995000 0.72371900 1.0
Li Li34 1 0.25043200 0.25043200 0.80261300 1.0
Li Li35 1 0.49598900 0.49598900 0.81643900 1.0
Li Li36 1 0.25081500 0.25081500 0.85518400 1.0
Li Li37 1 0.75005200 0.75005200 0.77633400 1.0
Li Li38 1 0.75017200 0.75017200 0.82895000 1.0
Li Li39 1 0.25089500 0.25089500 0.90777600 1.0
Li Li40 1 0.49596400 0.49596400 0.86905600 1.0
Li Li41 1 0.49595100 0.49595100 0.92168100 1.0
Li Li42 1 0.25054600 0.25054600 0.96041900 1.0
Li Li43 1 0.75054400 0.75054400 0.88152400 1.0
Li Li44 1 0.75020200 0.75020200 0.93422100 1.0
Li Li45 1 0.49132500 0.49132500 0.97508000 1.0
Li Li46 1 0.73534900 0.73534900 0.98916800 1.0
Mn Mn47 1 0.24714000 0.24714000 0.06628000 1.0
Mn Mn48 1 0.24461500 0.24461500 0.11926200 1.0
Mn Mn49 1 0.24192800 0.24192800 0.17231900 1.0
Mn Mn50 1 0.24408800 0.24408800 0.22463000 1.0
Mn Mn51 1 0.25420500 0.25420500 0.53875500 1.0
As As52 1 0.00885200 0.00885200 0.99860100 1.0
As As53 1 0.98662500 0.98662500 0.05468400 1.0
As As54 1 0.99407700 0.99407700 0.10612600 1.0
As As55 1 0.99623500 0.99623500 0.15843800 1.0
As As56 1 0.00155400 0.00155400 0.21023500 1.0
As As57 1 0.00065400 0.00065400 0.26299700 1.0
As As58 1 0.00117300 0.00117300 0.31557500 1.0
As As59 1 0.99810200 0.99810200 0.36878300 1.0
As As60 1 0.99754000 0.99754000 0.42149300 1.0
As As61 1 0.99587700 0.99587700 0.47429800 1.0
As As62 1 0.99769900 0.99769900 0.52667100 1.0
As As63 1 0.00280700 0.00280700 0.63108200 1.0
As As64 1 0.00259800 0.00259800 0.57848100 1.0
As As65 1 0.00398400 0.00398400 0.68359700 1.0
As As66 1 0.00438000 0.00438000 0.73622400 1.0
As As67 1 0.00437800 0.00437800 0.78884900 1.0
As As68 1 0.00471500 0.00471500 0.84143600 1.0
As As69 1 0.00503200 0.00503200 0.89397600 1.0
As As70 1 0.00443300 0.00443300 0.94662200 1.0