Ba19Li44
传统材料 TRAMP-ID: mp-569841 · 空间群: I-42d (#122)
基础信息
化学式
Ba19Li44
MP-ID
mp-569841
元素数
2
位点数
126
密度
2.2843
g/cm³
体积
4,237.51
ų
晶胞参数 a
19.7645
Å
晶胞参数 b
19.7645
Å
晶胞参数 c
19.7645
Å
α 角
131.53
°
β 角
131.53
°
γ 角
70.98
°
空间群
I-42d
点群
-42m
晶体系统
Tetragonal
Bravais 格子
tI
稳定性
No
堆积分数
-
能量属性
形成能/原子
0.00619
eV/atom
能量/原子
-1.90577
eV/atom
凸包距离
0.0068
eV/atom
未修正能量
-1.9058
eV/atom
体积/原子
33.63
ų
c/a 比
1.0000
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
No
总磁矩
0.0275
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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 · 0.698
元素家族
N/A
溶质分数
0.302
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.637
家族
Binary Alloy
基质元素
Li · 0.698
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-569841
参考引用
The crystal structure and related material properties of Ba19Li44 were obtained from the Materials Project database (MP-ID: mp-569841, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Ba19Li44
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.76448566
_cell_length_b 19.76448566
_cell_length_c 19.76448566
_cell_angle_alpha 131.52609501
_cell_angle_beta 131.52609501
_cell_angle_gamma 70.97854606
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba19Li44
_chemical_formula_sum 'Ba38 Li88'
_cell_volume 4237.50878541
_cell_formula_units_Z 2
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
Ba Ba0 1 0.22564200 0.93054200 0.00664200 1.0
Ba Ba1 1 0.71555700 0.70047900 0.81549400 1.0
Ba Ba2 1 0.50505900 0.69206500 0.19557100 1.0
Ba Ba3 1 0.15422200 0.65422200 0.50000000 1.0
Ba Ba4 1 0.69051200 0.49494100 0.18700600 1.0
Ba Ba5 1 0.40422200 0.40422200 0.00000000 1.0
Ba Ba6 1 0.30793500 0.50350600 0.81299400 1.0
Ba Ba7 1 0.34577800 0.84577800 0.50000000 1.0
Ba Ba8 1 0.41014600 0.39395700 0.20880800 1.0
Ba Ba9 1 0.05948800 0.74649400 0.30442900 1.0
Ba Ba10 1 0.79866200 0.58985400 0.98381200 1.0
Ba Ba11 1 0.68054200 0.47564200 0.50664200 1.0
Ba Ba12 1 0.78100000 0.77435800 0.70489900 1.0
Ba Ba13 1 0.25350600 0.55793500 0.31299400 1.0
Ba Ba14 1 0.92389900 0.21900000 0.99335800 1.0
Ba Ba15 1 0.49649400 0.30948800 0.80442900 1.0
Ba Ba16 1 0.56485000 0.85604300 0.51618800 1.0
Ba Ba17 1 0.03444300 0.34993700 0.48492200 1.0
Ba Ba18 1 0.65006300 0.13498500 0.68450600 1.0
Ba Ba19 1 0.96900000 0.17389900 0.49335800 1.0
Ba Ba20 1 0.14395700 0.66014600 0.70880800 1.0
Ba Ba21 1 0.88498500 0.90006300 0.18450600 1.0
Ba Ba22 1 0.52435800 0.03100000 0.20489900 1.0
Ba Ba23 1 0.18515000 0.20133800 0.79119200 1.0
Ba Ba24 1 0.45047900 0.96555700 0.31549400 1.0
Ba Ba25 1 0.86501500 0.54952100 0.51507800 1.0
Ba Ba26 1 0.09993700 0.28444300 0.98492200 1.0
Ba Ba27 1 0.75000000 0.25000000 0.50000000 1.0
Ba Ba28 1 0.29952100 0.11501500 0.01507800 1.0
Ba Ba29 1 0.82610100 0.31945800 0.79510100 1.0
Ba Ba30 1 0.24494100 0.94051200 0.68700600 1.0
Ba Ba31 1 0.59577800 0.59577800 0.00000000 1.0
Ba Ba32 1 0.60604300 0.81485000 0.01618800 1.0
Ba Ba33 1 0.33985400 0.04866200 0.48381200 1.0
Ba Ba34 1 0.44206500 0.75505900 0.69557100 1.0
Ba Ba35 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba36 1 0.95133800 0.43515000 0.29119200 1.0
Ba Ba37 1 0.06945800 0.07610100 0.29510100 1.0
Li Li38 1 0.59573000 0.58678900 0.35789900 1.0
Li Li39 1 0.56440300 0.21919800 0.21940800 1.0
Li Li40 1 0.81936000 0.79657100 0.25396100 1.0
Li Li41 1 0.82887500 0.12500000 0.20387500 1.0
Li Li42 1 0.77039800 0.74391700 0.33425700 1.0
Li Li43 1 0.54657100 0.06936000 0.75396100 1.0
Li Li44 1 0.96919800 0.81440300 0.71940800 1.0
Li Li45 1 0.98783100 0.47889000 0.14210100 1.0
Li Li46 1 0.14433200 0.39884900 0.78245800 1.0
Li Li47 1 0.13360900 0.85115100 0.24548300 1.0
Li Li48 1 0.92112500 0.62500000 0.79612500 1.0
Li Li49 1 0.18614100 0.65966000 0.16574300 1.0
Li Li50 1 0.57798300 0.21839900 0.50987600 1.0
Li Li51 1 0.56385900 0.22960200 0.97351900 1.0
Li Li52 1 0.77124100 0.29493300 0.20159500 1.0
Li Li53 1 0.46968500 0.36946200 0.52709100 1.0
Li Li54 1 0.05740600 0.53031500 0.89977700 1.0
Li Li55 1 0.75435300 0.73987400 0.47568900 1.0
Li Li56 1 0.20342900 0.45739100 0.02278900 1.0
Li Li57 1 0.04378400 0.75618300 0.86791200 1.0
Li Li58 1 0.31964700 0.34333800 0.29840500 1.0
Li Li59 1 0.86172900 0.49381700 0.78760100 1.0
Li Li60 1 0.69259400 0.09237100 0.97290900 1.0
Li Li61 1 0.11187500 0.86639100 0.71754200 1.0
Li Li62 1 0.99978900 0.34499500 0.78059200 1.0
Li Li63 1 0.33678900 0.84573000 0.85789900 1.0
Li Li64 1 0.20739100 0.45342900 0.52278900 1.0
Li Li65 1 0.54260900 0.56539900 0.74603900 1.0
Li Li66 1 0.97960200 0.81385900 0.47351900 1.0
Li Li67 1 0.28031500 0.30740600 0.39977700 1.0
Li Li68 1 0.31539900 0.79260900 0.24603900 1.0
Li Li69 1 0.82412800 0.95621600 0.71239900 1.0
Li Li70 1 0.70506700 0.90666200 0.47630900 1.0
Li Li71 1 0.38524800 0.62500000 0.26024800 1.0
Li Li72 1 0.65500500 0.43559700 0.65479400 1.0
Li Li73 1 0.14884900 0.39433200 0.28245800 1.0
Li Li74 1 0.90762900 0.88053800 0.60022300 1.0
Li Li75 1 0.75021100 0.03080200 0.84520600 1.0
Li Li76 1 0.41321100 0.77111000 0.00894100 1.0
Li Li77 1 0.96839900 0.82798300 0.00987600 1.0
Li Li78 1 0.04493300 0.02124100 0.70159500 1.0
Li Li79 1 0.65666200 0.95506700 0.97630900 1.0
Li Li80 1 0.43460100 0.18064000 0.97721100 1.0
Li Li81 1 0.78080200 0.00021100 0.34520600 1.0
Li Li82 1 0.60566800 0.88812500 0.75451700 1.0
Li Li83 1 0.36475200 0.12500000 0.73975200 1.0
Li Li84 1 0.88827100 0.17587200 0.13208800 1.0
Li Li85 1 0.50618300 0.29378400 0.36791200 1.0
Li Li86 1 0.48581600 0.51012600 0.51447900 1.0
Li Li87 1 0.43035300 0.22875900 0.52369100 1.0
Li Li88 1 0.84237100 0.94259400 0.47290900 1.0
Li Li89 1 0.40966000 0.43614100 0.66574300 1.0
Li Li90 1 0.63053800 0.15762900 0.10022300 1.0
Li Li91 1 0.78160100 0.29147700 0.35958400 1.0
Li Li92 1 0.52111000 0.66321100 0.50894100 1.0
Li Li93 1 0.60115100 0.38360900 0.74548300 1.0
Li Li94 1 0.87500000 0.61475200 0.23975200 1.0
Li Li95 1 0.09499500 0.24978900 0.28059200 1.0
Li Li96 1 0.92587200 0.13827100 0.63208800 1.0
Li Li97 1 0.93064000 0.68460100 0.47721100 1.0
Li Li98 1 0.97875900 0.68035300 0.02369100 1.0
Li Li99 1 0.26418400 0.27866400 0.52431100 1.0
Li Li100 1 0.09333800 0.56964700 0.79840500 1.0
Li Li101 1 0.63812500 0.85566800 0.25451700 1.0
Li Li102 1 0.87500000 0.07887500 0.70387500 1.0
Li Li103 1 0.37500000 0.17112500 0.29612500 1.0
Li Li104 1 0.04147700 0.03160100 0.85958400 1.0
Li Li105 1 0.18559700 0.90500500 0.15479400 1.0
Li Li106 1 0.11946200 0.71968500 0.02709100 1.0
Li Li107 1 0.70852300 0.06810700 0.49012400 1.0
Li Li108 1 0.24381700 0.11172900 0.28760100 1.0
Li Li109 1 0.02866400 0.51418400 0.02431100 1.0
Li Li110 1 0.81810700 0.95852300 0.99012400 1.0
Li Li111 1 0.26012600 0.73581600 0.01447900 1.0
Li Li112 1 0.34034000 0.50608300 0.52648100 1.0
Li Li113 1 0.22889000 0.23783100 0.64210100 1.0
Li Li114 1 0.17201700 0.18189300 0.14041600 1.0
Li Li115 1 0.76216900 0.40427000 0.99105900 1.0
Li Li116 1 0.48987400 0.00435300 0.97568900 1.0
Li Li117 1 0.70621600 0.07412800 0.21239900 1.0
Li Li118 1 0.72133600 0.24564700 0.98552100 1.0
Li Li119 1 0.49391700 0.02039800 0.83425700 1.0
Li Li120 1 0.93189300 0.42201700 0.64041600 1.0
Li Li121 1 0.99564700 0.97133600 0.48552100 1.0
Li Li122 1 0.61639100 0.36187500 0.21754200 1.0
Li Li123 1 0.25608300 0.59034000 0.02648100 1.0
Li Li124 1 0.37500000 0.63524800 0.76024800 1.0
Li Li125 1 0.15427000 0.01216900 0.49105900 1.0