Na16Be8H15
高熵材料 HEAMP-ID: mp-685459 · 空间群: P1 (#1)
基础信息
化学式
Na16Be8H15
MP-ID
mp-685459
元素数
3
位点数
117
密度
1.1814
g/cm³
体积
1,918.81
ų
晶胞参数 a
10.1361
Å
晶胞参数 b
8.3506
Å
晶胞参数 c
27.5165
Å
α 角
90.01
°
β 角
91.06
°
γ 角
55.49
°
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
0.10541
eV/atom
能量/原子
-2.51793
eV/atom
凸包距离
0.3206
eV/atom
未修正能量
-2.4491
eV/atom
体积/原子
16.40
ų
c/a 比
2.7147
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
1.2539
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000650
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
Na · 0.410
元素家族
Alkali-AlkEarth
溶质分数
0.590
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
1.0580
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.7960
J/mol·K
Ω 参数
0.6228
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
65.888%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5659
越小混合越稳定
VEC
1.205
价电子浓度，影响相稳定性
混合焓 ΔH_mix
6.745
kJ/mol 且负值为放热混合
熵归一化
0.9630
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-685459
参考引用
The crystal structure and related material properties of Na16Be8H15 were obtained from the Materials Project database (MP-ID: mp-685459, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Na16Be8H15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13611623
_cell_length_b 8.35055733
_cell_length_c 27.51651956
_cell_angle_alpha 90.00876542
_cell_angle_beta 91.05546499
_cell_angle_gamma 55.49317917
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na16Be8H15
_chemical_formula_sum 'Na48 Be24 H45'
_cell_volume 1918.80662264
_cell_formula_units_Z 3
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
Na Na0 1 0.02960773 0.19379987 0.14142761 1.0
Na Na1 1 0.00982482 0.21905954 0.47527019 1.0
Na Na2 1 0.01247252 0.21448015 0.81122094 1.0
Na Na3 1 0.38173329 0.99854834 0.07298042 1.0
Na Na4 1 0.36048539 0.00224509 0.40532863 1.0
Na Na5 1 0.23434138 0.29313723 0.63985518 1.0
Na Na6 1 0.12800988 0.49667563 0.09267415 1.0
Na Na7 1 0.23305169 0.29954438 0.30799616 1.0
Na Na8 1 0.36199404 0.00247423 0.73740548 1.0
Na Na9 1 0.23677599 0.27653812 0.97191266 1.0
Na Na10 1 0.11513272 0.49880265 0.42684767 1.0
Na Na11 1 0.11646139 0.49728447 0.75916039 1.0
Na Na12 1 0.53505937 0.18554648 0.47437628 1.0
Na Na13 1 0.51252363 0.21605412 0.14364111 1.0
Na Na14 1 0.37379527 0.50668521 0.23933308 1.0
Na Na15 1 0.25618218 0.72372963 0.02667541 1.0
Na Na16 1 0.27079353 0.70117389 0.36148581 1.0
Na Na17 1 0.12563882 0.00083517 0.26524886 1.0
Na Na18 1 0.12343837 0.00019111 0.59420958 1.0
Na Na19 1 0.52804468 0.19491519 0.80615654 1.0
Na Na20 1 0.37617869 0.49724908 0.57207733 1.0
Na Na21 1 0.37171275 0.50051161 0.90412451 1.0
Na Na22 1 0.26988726 0.70428443 0.69314503 1.0
Na Na23 1 0.12662412 0.99603847 0.92599866 1.0
Na Na24 1 0.47846311 0.78670598 0.19284933 1.0
Na Na25 1 0.47714378 0.78788044 0.52518998 1.0
Na Na26 1 0.47603942 0.78755631 0.85717803 1.0
Na Na27 1 0.86259172 0.00231561 0.07179976 1.0
Na Na28 1 0.88364783 0.99715906 0.40543046 1.0
Na Na29 1 0.88161716 0.99725954 0.74020998 1.0
Na Na30 1 0.73723026 0.27690443 0.30506035 1.0
Na Na31 1 0.72888040 0.28632914 0.64337405 1.0
Na Na32 1 0.61646456 0.49746602 0.09381522 1.0
Na Na33 1 0.62842080 0.49704698 0.42646686 1.0
Na Na34 1 0.62672942 0.49735584 0.76031041 1.0
Na Na35 1 0.73232851 0.29850197 0.97402917 1.0
Na Na36 1 0.87140283 0.50063477 0.23822690 1.0
Na Na37 1 0.87217272 0.50344848 0.57165262 1.0
Na Na38 1 0.87311152 0.50668989 0.90598264 1.0
Na Na39 1 0.77014429 0.70252276 0.02768612 1.0
Na Na40 1 0.75516908 0.72488920 0.35983628 1.0
Na Na41 1 0.75558258 0.72466135 0.69474665 1.0
Na Na42 1 0.62659417 0.99671897 0.25919249 1.0
Na Na43 1 0.62619849 0.99851603 0.59672179 1.0
Na Na44 1 0.62602749 0.00013330 0.93098245 1.0
Na Na45 1 0.97646959 0.78683520 0.19083194 1.0
Na Na46 1 0.98122277 0.78303043 0.52597396 1.0
Na Na47 1 0.98013596 0.78488484 0.85893562 1.0
Be Be48 1 0.01748587 0.25186132 0.03087926 1.0
Be Be49 1 0.00386093 0.26247530 0.36136210 1.0
Be Be50 1 0.00713515 0.26106077 0.69638694 1.0
Be Be51 1 0.25995919 0.25006212 0.19832274 1.0
Be Be52 1 0.24902926 0.25536570 0.52474427 1.0
Be Be53 1 0.24933927 0.25543977 0.85960569 1.0
Be Be54 1 0.50363071 0.26086959 0.02776435 1.0
Be Be55 1 0.51921785 0.25169725 0.36490876 1.0
Be Be56 1 0.51019610 0.24831414 0.69586088 1.0
Be Be57 1 0.24509675 0.73562373 0.13800549 1.0
Be Be58 1 0.23582501 0.75392392 0.46998427 1.0
Be Be59 1 0.23823594 0.75131460 0.80227423 1.0
Be Be60 1 0.76484992 0.24583197 0.53284059 1.0
Be Be61 1 0.75698757 0.24873637 0.86423794 1.0
Be Be62 1 0.49565646 0.73736202 0.63651776 1.0
Be Be63 1 0.75245458 0.25429928 0.19304565 1.0
Be Be64 1 0.49835920 0.72655213 0.30450580 1.0
Be Be65 1 0.48185297 0.76232169 0.97120819 1.0
Be Be66 1 0.73596113 0.75167756 0.13607252 1.0
Be Be67 1 0.75089229 0.72760180 0.47094650 1.0
Be Be68 1 0.74645254 0.73594339 0.80524635 1.0
Be Be69 1 0.98211887 0.76127350 0.30470945 1.0
Be Be70 1 0.98364436 0.75723468 0.63834879 1.0
Be Be71 1 0.99804053 0.72740595 0.97062045 1.0
H H72 1 0.11772438 0.24043440 0.06861285 1.0
H H73 1 0.13997592 0.23559577 0.21961963 1.0
H H74 1 0.14480992 0.24642903 0.55673598 1.0
H H75 1 0.14048492 0.24219949 0.88765936 1.0
H H76 1 0.37779701 0.27874200 0.05517017 1.0
H H77 1 0.37219897 0.29065914 0.38199947 1.0
H H78 1 0.12175991 0.78037742 0.10394570 1.0
H H79 1 0.13570473 0.75414792 0.43358272 1.0
H H80 1 0.37280813 0.28376340 0.71955321 1.0
H H81 1 0.13744283 0.75167702 0.76600744 1.0
H H82 1 0.36565689 0.24138590 0.23441763 1.0
H H83 1 0.13716497 0.69973296 0.28912107 1.0
H H84 1 0.39483351 0.20579920 0.54685973 1.0
H H85 1 0.38386392 0.22113573 0.88643101 1.0
H H86 1 0.13123380 0.71266686 0.61995970 1.0
H H87 1 0.12995750 0.71652722 0.94959891 1.0
H H88 1 0.61948935 0.23843985 0.40298512 1.0
H H89 1 0.61794840 0.24608699 0.72948304 1.0
H H90 1 0.64137625 0.24196920 0.22020012 1.0
H H91 1 0.38434739 0.75651547 0.26886273 1.0
H H92 1 0.38288861 0.75659264 0.60175868 1.0
H H93 1 0.39411238 0.73726451 0.93528619 1.0
H H94 1 0.64206531 0.22809292 0.54973297 1.0
H H95 1 0.63859744 0.23660315 0.88743744 1.0
H H96 1 0.35049459 0.78044985 0.11967986 1.0
H H97 1 0.36903106 0.74226352 0.45034583 1.0
H H98 1 0.36746460 0.74547573 0.78124459 1.0
H H99 1 0.61508205 0.78999243 0.44049065 1.0
H H100 1 0.87034125 0.29253145 0.04810237 1.0
H H101 1 0.88063350 0.27701288 0.38947950 1.0
H H102 1 0.87027040 0.28373316 0.71808952 1.0
H H103 1 0.63703159 0.75164423 0.09920253 1.0
H H104 1 0.62093089 0.78167819 0.77191590 1.0
H H105 1 0.88347855 0.22230655 0.22144572 1.0
H H106 1 0.85987835 0.24399435 0.57178217 1.0
H H107 1 0.86654978 0.23913781 0.89908113 1.0
H H108 1 0.63033655 0.71497384 0.61406903 1.0
H H109 1 0.63011867 0.71591594 0.28346970 1.0
H H110 1 0.63686977 0.70102331 0.95575798 1.0
H H111 1 0.89248105 0.73831375 0.60227605 1.0
H H112 1 0.88457066 0.75616858 0.93503000 1.0
H H113 1 0.89386761 0.73725440 0.26869787 1.0
H H114 1 0.86705610 0.74455553 0.11603348 1.0
H H115 1 0.84474815 0.79112979 0.45345417 1.0
H H116 1 0.85228395 0.77700533 0.78539635 1.0