Li66Be24H35
高熵材料 HEAMP-ID: mp-722623 · 空间群: P1 (#1)
基础信息
化学式
Li66Be24H35
MP-ID
mp-722623
元素数
3
位点数
125
密度
0.8123
g/cm³
体积
1,450.83
ų
晶胞参数 a
10.4581
Å
晶胞参数 b
10.9612
Å
晶胞参数 c
12.7108
Å
α 角
94.94
°
β 角
91.79
°
γ 角
90.59
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.04950
eV/atom
能量/原子
-2.72602
eV/atom
凸包距离
0.2273
eV/atom
未修正能量
-2.6759
eV/atom
体积/原子
11.61
ų
c/a 比
1.2154
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
0.0082
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 · 0.528
元素家族
Alkali-AlkEarth
溶质分数
0.472
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
1.0105
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.4012
J/mol·K
Ω 参数
1.0949
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
49.970%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5260
越小混合越稳定
VEC
1.192
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-4.166
kJ/mol 且负值为放热混合
熵归一化
0.9198
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-722623
参考引用
The crystal structure and related material properties of Li66Be24H35 were obtained from the Materials Project database (MP-ID: mp-722623, 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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拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Li66Be24H35
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.45808800
_cell_length_b 10.96114517
_cell_length_c 12.71079463
_cell_angle_alpha 94.94036690
_cell_angle_beta 91.78513233
_cell_angle_gamma 90.59355588
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li66Be24H35
_chemical_formula_sum 'Li66 Be24 H35'
_cell_volume 1450.82951870
_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 0.56414900 0.92003700 0.16630200 1.0
Li Li1 1 0.01151100 0.94829600 0.21444900 1.0
Li Li2 1 0.34576700 0.22227800 0.04462800 1.0
Li Li3 1 0.84305900 0.24905000 0.08601400 1.0
Li Li4 1 0.88997700 0.79389100 0.06243100 1.0
Li Li5 1 0.38423900 0.74205300 0.06536300 1.0
Li Li6 1 0.46254400 0.43881200 0.14928800 1.0
Li Li7 1 0.89143900 0.44564500 0.24382000 1.0
Li Li8 1 0.68703800 0.70213500 0.52503700 1.0
Li Li9 1 0.06356500 0.67547600 0.56531000 1.0
Li Li10 1 0.02048200 0.12081100 0.54574500 1.0
Li Li11 1 0.56399400 0.21657600 0.59288800 1.0
Li Li12 1 0.15263700 0.43005900 0.60758400 1.0
Li Li13 1 0.25565300 0.96004600 0.61731600 1.0
Li Li14 1 0.59128500 0.97844900 0.59812400 1.0
Li Li15 1 0.66500100 0.46939900 0.59588400 1.0
Li Li16 1 0.67138700 0.58282400 0.87803200 1.0
Li Li17 1 0.34766000 0.35585100 0.87137400 1.0
Li Li18 1 0.42582900 0.10712300 0.77620000 1.0
Li Li19 1 0.84730400 0.01197700 0.68374800 1.0
Li Li20 1 0.20416500 0.05061000 0.91474700 1.0
Li Li21 1 0.35116800 0.61988200 0.85100600 1.0
Li Li22 1 0.89847500 0.10301500 0.88710700 1.0
Li Li23 1 0.88549000 0.53629000 0.01929100 1.0
Li Li24 1 0.62238800 0.07382100 0.94833700 1.0
Li Li25 1 0.11663300 0.13013400 0.13736200 1.0
Li Li26 1 0.46560900 0.78101400 0.60163300 1.0
Li Li27 1 0.43512500 0.54554900 0.64505400 1.0
Li Li28 1 0.67402800 0.68713000 0.11248100 1.0
Li Li29 1 0.12479800 0.67530000 0.12108400 1.0
Li Li30 1 0.88607400 0.52231800 0.71456500 1.0
Li Li31 1 0.91148900 0.86412100 0.51067600 1.0
Li Li32 1 0.77611700 0.12445900 0.50648200 1.0
Li Li33 1 0.87444400 0.55361800 0.47318700 1.0
Li Li34 1 0.37017500 0.00117200 0.44910700 1.0
Li Li35 1 0.27292500 0.51786100 0.45363900 1.0
Li Li36 1 0.09298400 0.28606500 0.95523400 1.0
Li Li37 1 0.16796900 0.80460900 0.93760400 1.0
Li Li38 1 0.61830900 0.80564600 0.95468900 1.0
Li Li39 1 0.62101000 0.32115000 0.97163800 1.0
Li Li40 1 0.71792600 0.60352000 0.30385600 1.0
Li Li41 1 0.76278900 0.12824600 0.25245300 1.0
Li Li42 1 0.30789000 0.59270500 0.24967800 1.0
Li Li43 1 0.33101900 0.03287700 0.24356300 1.0
Li Li44 1 0.07735000 0.89051700 0.74336400 1.0
Li Li45 1 0.61691200 0.91112300 0.77235900 1.0
Li Li46 1 0.57379800 0.36180200 0.76861200 1.0
Li Li47 1 0.09898700 0.41023600 0.78939700 1.0
Li Li48 1 0.90319200 0.71453600 0.85820800 1.0
Li Li49 1 0.84176700 0.34636700 0.85398100 1.0
Li Li50 1 0.18154700 0.17854900 0.74685200 1.0
Li Li51 1 0.34481900 0.87809700 0.79041500 1.0
Li Li52 1 0.97273000 0.21133300 0.34393400 1.0
Li Li53 1 0.56694000 0.12908300 0.37309900 1.0
Li Li54 1 0.53152200 0.50384800 0.39934500 1.0
Li Li55 1 0.07917700 0.59308400 0.34625100 1.0
Li Li56 1 0.56470300 0.14531000 0.13645900 1.0
Li Li57 1 0.44847700 0.29348700 0.30423100 1.0
Li Li58 1 0.14016800 0.40962000 0.15608300 1.0
Li Li59 1 0.12239300 0.97383700 0.40991500 1.0
Li Li60 1 0.66364700 0.91250400 0.40018200 1.0
Li Li61 1 0.21547100 0.30804800 0.32549300 1.0
Li Li62 1 0.75033100 0.35411200 0.41482200 1.0
Li Li63 1 0.93151900 0.75844000 0.30488400 1.0
Li Li64 1 0.44769400 0.78550100 0.33623300 1.0
Li Li65 1 0.22954700 0.22029100 0.50528100 1.0
Be Be66 1 0.99549900 0.98140000 0.01015100 1.0
Be Be67 1 0.35982300 0.33328200 0.66338500 1.0
Be Be68 1 0.11113900 0.58195800 0.92048800 1.0
Be Be69 1 0.25313800 0.72077900 0.64869100 1.0
Be Be70 1 0.66418500 0.33258100 0.22259000 1.0
Be Be71 1 0.77691900 0.90198700 0.23029600 1.0
Be Be72 1 0.03242800 0.39624800 0.44524600 1.0
Be Be73 1 0.20350100 0.80852000 0.29430300 1.0
Be Be74 1 0.78050400 0.27681000 0.66870800 1.0
Be Be75 1 0.86611000 0.75286600 0.66211900 1.0
Be Be76 1 0.39184000 0.96717500 0.02271400 1.0
Be Be77 1 0.49009300 0.53277900 0.99054100 1.0
Be Be78 1 0.71054400 0.16495100 0.78011100 1.0
Be Be79 1 0.95439400 0.22103300 0.71620200 1.0
Be Be80 1 0.25600200 0.77192500 0.46138400 1.0
Be Be81 1 0.87673600 0.99120400 0.36491100 1.0
Be Be82 1 0.68797700 0.46683700 0.12220300 1.0
Be Be83 1 0.28290400 0.51755200 0.02294000 1.0
Be Be84 1 0.91856000 0.33009500 0.56927800 1.0
Be Be85 1 0.41664200 0.35489900 0.51135000 1.0
Be Be86 1 0.21752400 0.89261200 0.12305900 1.0
Be Be87 1 0.79968500 0.99931600 0.09249200 1.0
Be Be88 1 0.11109600 0.65665400 0.76576300 1.0
Be Be89 1 0.68213200 0.70097100 0.71210700 1.0
H H90 1 0.73761600 0.03605300 0.80350800 1.0
H H91 1 0.02411600 0.64290700 0.99927100 1.0
H H92 1 0.04386600 0.09647900 0.98030400 1.0
H H93 1 0.76449600 0.29877500 0.55510400 1.0
H H94 1 0.19922800 0.06306800 0.52330500 1.0
H H95 1 0.61382900 0.74728200 0.80548000 1.0
H H96 1 0.24438500 0.02033800 0.76124500 1.0
H H97 1 0.98015400 0.68752000 0.71749000 1.0
H H98 1 0.59786100 0.07452600 0.49792900 1.0
H H99 1 0.38858200 0.24543600 0.57003700 1.0
H H100 1 0.93408200 0.86981600 0.65801000 1.0
H H101 1 0.22654500 0.54434100 0.12531800 1.0
H H102 1 0.17365100 0.60779700 0.66991200 1.0
H H103 1 0.46090500 0.08663000 0.02704100 1.0
H H104 1 0.01803700 0.10159200 0.69603800 1.0
H H105 1 0.77685500 0.69063800 0.97465100 1.0
H H106 1 0.52734700 0.64919400 0.95159300 1.0
H H107 1 0.46424600 0.94298500 0.69100800 1.0
H H108 1 0.58922000 0.64337100 0.63320200 1.0
H H109 1 0.08391700 0.52160700 0.47896800 1.0
H H110 1 0.07488200 0.92407800 0.08708400 1.0
H H111 1 0.88326900 0.70630100 0.54979400 1.0
H H112 1 0.60812700 0.22587100 0.26277400 1.0
H H113 1 0.69778300 0.53967000 0.45790500 1.0
H H114 1 0.48799300 0.87520000 0.04193300 1.0
H H115 1 0.16914900 0.46058400 0.95442700 1.0
H H116 1 0.57074100 0.54302300 0.09256300 1.0
H H117 1 0.24783300 0.66889400 0.53309900 1.0
H H118 1 0.37482900 0.69737600 0.69841300 1.0
H H119 1 0.78037300 0.56557200 0.15048400 1.0
H H120 1 0.86018600 0.95266100 0.98586000 1.0
H H121 1 0.90021800 0.60046300 0.33896200 1.0
H H122 1 0.24745200 0.21575300 0.90933900 1.0
H H123 1 0.22001000 0.77804300 0.06255500 1.0
H H124 1 0.72663200 0.21509400 0.89395200 1.0