Y(BH4)3
弹性数据 ELAMP-ID: mp-571369 · 空间群: Pa-3 (#205)
基础信息
化学式
Y(BH4)3
MP-ID
mp-571369
元素数
3
位点数
128
密度
1.3959
g/cm³
体积
1,269.83
ų
晶胞参数 a
10.8288
Å
晶胞参数 b
10.8288
Å
晶胞参数 c
10.8288
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pa-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cP
稳定性
Yes
堆积分数
0.5236
能量属性
形成能/原子
-0.33374
eV/atom
能量/原子
-5.57212
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.5721
eV/atom
体积/原子
9.92
ų
c/a 比
1.0000
电子属性
金属性
非金属
带隙
4.577
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
KVRH
27.174
GPa
GVRH
16.320
GPa
杨氏模量 E
40.793
GPa
泊松比 ν
0.250
Pugh 比 K/G
1.665
维氏硬度估算
2.641
GPa
韧性
Ductile
各向异性
1.000
拉梅 λ
16.294
GPa
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
H · 0.750
元素家族
Alkali-AlkEarth
溶质分数
0.250
间隙分数
0.188
弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
1.0000
均匀泊松比 ν
0.2500
Debye 温度
542.7
K
声速
3,795.9
m/s
均匀度
0.2500
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-571369
参考引用
The crystal structure and related material properties of Y(BH4)3 were obtained from the Materials Project database (MP-ID: mp-571369, 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_Y(BH4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82883600
_cell_length_b 10.82883600
_cell_length_c 10.82883600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(BH4)3
_chemical_formula_sum 'Y8 B24 H96'
_cell_volume 1269.82925818
_cell_formula_units_Z 8
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
Y Y0 1 0.78291055 0.71708945 0.28291055 1.0
Y Y1 1 0.71708945 0.21708945 0.28291055 1.0
Y Y2 1 0.28291055 0.71708945 0.21708945 1.0
Y Y3 1 0.21708945 0.21708945 0.21708945 1.0
Y Y4 1 0.21708945 0.28291055 0.71708945 1.0
Y Y5 1 0.28291055 0.78291055 0.71708945 1.0
Y Y6 1 0.78291055 0.78291055 0.78291055 1.0
Y Y7 1 0.71708945 0.28291055 0.78291055 1.0
B B8 1 0.25252447 0.03267274 0.69174249 1.0
B B9 1 0.24747553 0.96732726 0.19174249 1.0
B B10 1 0.25252447 0.46732726 0.19174249 1.0
B B11 1 0.46732726 0.30825751 0.75252447 1.0
B B12 1 0.80825751 0.74747553 0.53267274 1.0
B B13 1 0.03267274 0.80825751 0.75252447 1.0
B B14 1 0.74747553 0.96732726 0.30825751 1.0
B B15 1 0.03267274 0.69174249 0.25252447 1.0
B B16 1 0.75252447 0.46732726 0.30825751 1.0
B B17 1 0.96732726 0.30825751 0.74747553 1.0
B B18 1 0.24747553 0.53267274 0.69174249 1.0
B B19 1 0.53267274 0.80825751 0.74747553 1.0
B B20 1 0.69174249 0.24747553 0.53267274 1.0
B B21 1 0.96732726 0.19174249 0.24747553 1.0
B B22 1 0.19174249 0.25252447 0.46732726 1.0
B B23 1 0.74747553 0.53267274 0.80825751 1.0
B B24 1 0.19174249 0.24747553 0.96732726 1.0
B B25 1 0.53267274 0.69174249 0.24747553 1.0
B B26 1 0.30825751 0.74747553 0.96732726 1.0
B B27 1 0.30825751 0.75252447 0.46732726 1.0
B B28 1 0.69174249 0.25252447 0.03267274 1.0
B B29 1 0.46732726 0.19174249 0.25252447 1.0
B B30 1 0.80825751 0.75252447 0.03267274 1.0
B B31 1 0.75252447 0.03267274 0.80825751 1.0
H H32 1 0.27500583 0.53390998 0.10321739 1.0
H H33 1 0.33709373 0.10683789 0.70103368 1.0
H H34 1 0.91870030 0.32634738 0.84758656 1.0
H H35 1 0.32634738 0.84758656 0.91870030 1.0
H H36 1 0.82634738 0.65241344 0.08129970 1.0
H H37 1 0.74615350 0.52352644 0.21058922 1.0
H H38 1 0.08129970 0.67365262 0.15241344 1.0
H H39 1 0.72499417 0.46609002 0.89678261 1.0
H H40 1 0.72499417 0.03390998 0.39678261 1.0
H H41 1 0.16290627 0.89316211 0.20103368 1.0
H H42 1 0.91870030 0.17365262 0.34758656 1.0
H H43 1 0.70103368 0.16290627 0.60683789 1.0
H H44 1 0.67365262 0.15241344 0.08129970 1.0
H H45 1 0.08129970 0.82634738 0.65241344 1.0
H H46 1 0.41870030 0.32634738 0.65241344 1.0
H H47 1 0.24615350 0.52352644 0.28941078 1.0
H H48 1 0.28941078 0.25384650 0.02352644 1.0
H H49 1 0.10683789 0.70103368 0.33709373 1.0
H H50 1 0.34758656 0.58129970 0.67365262 1.0
H H51 1 0.78941078 0.24615350 0.97647356 1.0
H H52 1 0.28941078 0.24615350 0.52352644 1.0
H H53 1 0.89678261 0.72499417 0.46609002 1.0
H H54 1 0.39678261 0.72499417 0.03390998 1.0
H H55 1 0.79896632 0.83709373 0.10683789 1.0
H H56 1 0.60683789 0.79896632 0.66290627 1.0
H H57 1 0.75384650 0.02352644 0.21058922 1.0
H H58 1 0.47647356 0.78941078 0.25384650 1.0
H H59 1 0.52352644 0.28941078 0.24615350 1.0
H H60 1 0.15241344 0.08129970 0.67365262 1.0
H H61 1 0.16290627 0.60683789 0.70103368 1.0
H H62 1 0.24615350 0.97647356 0.78941078 1.0
H H63 1 0.15241344 0.41870030 0.17365262 1.0
H H64 1 0.53390998 0.39678261 0.77500583 1.0
H H65 1 0.20103368 0.33709373 0.39316211 1.0
H H66 1 0.25384650 0.47647356 0.78941078 1.0
H H67 1 0.70103368 0.33709373 0.10683789 1.0
H H68 1 0.65241344 0.08129970 0.82634738 1.0
H H69 1 0.83709373 0.10683789 0.79896632 1.0
H H70 1 0.96609002 0.89678261 0.77500583 1.0
H H71 1 0.32634738 0.65241344 0.41870030 1.0
H H72 1 0.77500583 0.53390998 0.39678261 1.0
H H73 1 0.75384650 0.47647356 0.71058922 1.0
H H74 1 0.52352644 0.21058922 0.74615350 1.0
H H75 1 0.58129970 0.67365262 0.34758656 1.0
H H76 1 0.66290627 0.89316211 0.29896632 1.0
H H77 1 0.25384650 0.02352644 0.28941078 1.0
H H78 1 0.53390998 0.10321739 0.27500583 1.0
H H79 1 0.46609002 0.89678261 0.72499417 1.0
H H80 1 0.60321739 0.27500583 0.96609002 1.0
H H81 1 0.71058922 0.74615350 0.97647356 1.0
H H82 1 0.89316211 0.20103368 0.16290627 1.0
H H83 1 0.22499417 0.46609002 0.60321739 1.0
H H84 1 0.66290627 0.60683789 0.79896632 1.0
H H85 1 0.03390998 0.10321739 0.22499417 1.0
H H86 1 0.10683789 0.79896632 0.83709373 1.0
H H87 1 0.84758656 0.91870030 0.32634738 1.0
H H88 1 0.60321739 0.22499417 0.46609002 1.0
H H89 1 0.10321739 0.22499417 0.03390998 1.0
H H90 1 0.77500583 0.96609002 0.89678261 1.0
H H91 1 0.71058922 0.75384650 0.47647356 1.0
H H92 1 0.84758656 0.58129970 0.82634738 1.0
H H93 1 0.39316211 0.20103368 0.33709373 1.0
H H94 1 0.79896632 0.66290627 0.60683789 1.0
H H95 1 0.41870030 0.17365262 0.15241344 1.0
H H96 1 0.96609002 0.60321739 0.27500583 1.0
H H97 1 0.02352644 0.28941078 0.25384650 1.0
H H98 1 0.02352644 0.21058922 0.75384650 1.0
H H99 1 0.20103368 0.16290627 0.89316211 1.0
H H100 1 0.39678261 0.77500583 0.53390998 1.0
H H101 1 0.97647356 0.78941078 0.24615350 1.0
H H102 1 0.74615350 0.97647356 0.71058922 1.0
H H103 1 0.65241344 0.41870030 0.32634738 1.0
H H104 1 0.58129970 0.82634738 0.84758656 1.0
H H105 1 0.29896632 0.66290627 0.89316211 1.0
H H106 1 0.10321739 0.27500583 0.53390998 1.0
H H107 1 0.29896632 0.83709373 0.39316211 1.0
H H108 1 0.82634738 0.84758656 0.58129970 1.0
H H109 1 0.78941078 0.25384650 0.47647356 1.0
H H110 1 0.46609002 0.60321739 0.22499417 1.0
H H111 1 0.21058922 0.75384650 0.02352644 1.0
H H112 1 0.97647356 0.71058922 0.74615350 1.0
H H113 1 0.60683789 0.70103368 0.16290627 1.0
H H114 1 0.22499417 0.03390998 0.10321739 1.0
H H115 1 0.21058922 0.74615350 0.52352644 1.0
H H116 1 0.34758656 0.91870030 0.17365262 1.0
H H117 1 0.39316211 0.29896632 0.83709373 1.0
H H118 1 0.89316211 0.29896632 0.66290627 1.0
H H119 1 0.47647356 0.71058922 0.75384650 1.0
H H120 1 0.27500583 0.96609002 0.60321739 1.0
H H121 1 0.83709373 0.39316211 0.29896632 1.0
H H122 1 0.17365262 0.34758656 0.91870030 1.0
H H123 1 0.67365262 0.34758656 0.58129970 1.0
H H124 1 0.89678261 0.77500583 0.96609002 1.0
H H125 1 0.17365262 0.15241344 0.41870030 1.0
H H126 1 0.33709373 0.39316211 0.20103368 1.0
H H127 1 0.03390998 0.39678261 0.72499417 1.0
