Rb4Te2S8O15
高熵材料 HEAMP-ID: mp-867999 · 空间群: Pbcn (#60)
基础信息
化学式
Rb4Te2S8O15
MP-ID
mp-867999
元素数
4
位点数
116
密度
2.7682
g/cm³
体积
2,624.04
ų
晶胞参数 a
21.6228
Å
晶胞参数 b
9.5740
Å
晶胞参数 c
12.6755
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbcn
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.10 | 8.7543 | 53.0 | (1,1,0) |
| 12.29 | 7.2033 | 21.6 | (1,1,1) |
| 13.97 | 6.3377 | 1.3 | (0,0,2) |
| 14.20 | 6.2392 | 19.8 | (2,1,1) |
| 14.56 | 6.0819 | 24.1 | (1,0,2) |
| 15.39 | 5.7583 | 1.3 | (3,1,0) |
| 16.40 | 5.4057 | 1.3 | (4,0,0) |
| 18.54 | 4.7870 | 16.8 | (0,2,0) |
| 18.64 | 4.7595 | 70.6 | (3,0,2) |
| 18.69 | 4.7479 | 20.6 | (2,1,2) |
| 19.83 | 4.4783 | 16.5 | (0,2,1) |
| 20.12 | 4.4128 | 6.5 | (4,1,1) |
| 20.25 | 4.3852 | 3.6 | (1,2,1) |
| 20.29 | 4.3771 | 16.2 | (2,2,0) |
| 20.84 | 4.2619 | 1.5 | (3,1,2) |
| 21.48 | 4.1374 | 5.0 | (2,2,1) |
| 21.61 | 4.1129 | 17.7 | (4,0,2) |
| 23.29 | 3.8198 | 100.0 | (0,2,2) |
| 23.38 | 3.8052 | 1.7 | (1,1,3) |
| 23.39 | 3.8039 | 6.4 | (3,2,1) |
| 23.54 | 3.7789 | 24.3 | (4,1,2) |
| 23.64 | 3.7634 | 1.6 | (5,1,1) |
| 23.65 | 3.7616 | 67.1 | (1,2,2) |
| 24.46 | 3.6398 | 16.0 | (2,1,3) |
能量属性
形成能/原子
-1.17460
eV/atom
能量/原子
-5.22727
eV/atom
凸包距离
0.5195
eV/atom
未修正能量
-4.8719
eV/atom
体积/原子
22.62
ų
c/a 比
0.5862
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
23.0074
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.008770
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.517
元素家族
Metalloid-Nonmetal
溶质分数
0.483
间隙分数
0.000
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1539
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.5937
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
57.875%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8928
越小混合越稳定
VEC
4.138
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.8324
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-867999
参考引用
The crystal structure and related material properties of Rb4Te2S8O15 were obtained from the Materials Project database (MP-ID: mp-867999, 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_Rb4Te2S8O15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.62281906
_cell_length_b 9.57401606
_cell_length_c 12.67548060
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4Te2S8O15
_chemical_formula_sum 'Rb16 Te8 S32 O60'
_cell_volume 2624.04271723
_cell_formula_units_Z 4
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
Rb Rb0 1 0.26186220 0.74842108 0.96909065 1.0
Rb Rb1 1 0.23813780 0.75157892 0.46909065 1.0
Rb Rb2 1 0.76186220 0.75157892 0.03090935 1.0
Rb Rb3 1 0.73813780 0.74842108 0.53090935 1.0
Rb Rb4 1 0.73813780 0.25157892 0.03090935 1.0
Rb Rb5 1 0.76186220 0.24842108 0.53090935 1.0
Rb Rb6 1 0.23813780 0.24842108 0.96909065 1.0
Rb Rb7 1 0.26186220 0.25157892 0.46909065 1.0
Rb Rb8 1 0.39385246 0.91939154 0.68957132 1.0
Rb Rb9 1 0.10614754 0.58060846 0.18957132 1.0
Rb Rb10 1 0.89385246 0.58060846 0.31042868 1.0
Rb Rb11 1 0.60614754 0.91939154 0.81042868 1.0
Rb Rb12 1 0.60614754 0.08060846 0.31042868 1.0
Rb Rb13 1 0.89385246 0.41939154 0.81042868 1.0
Rb Rb14 1 0.10614754 0.41939154 0.68957132 1.0
Rb Rb15 1 0.39385246 0.08060846 0.18957132 1.0
Te Te16 1 0.07105061 0.99442853 0.64998300 1.0
Te Te17 1 0.42894939 0.50557147 0.14998300 1.0
Te Te18 1 0.57105061 0.50557147 0.35001700 1.0
Te Te19 1 0.92894939 0.99442853 0.85001700 1.0
Te Te20 1 0.92894939 0.00557147 0.35001700 1.0
Te Te21 1 0.57105061 0.49442853 0.85001700 1.0
Te Te22 1 0.42894939 0.49442853 0.64998300 1.0
Te Te23 1 0.07105061 0.00557147 0.14998300 1.0
S S24 1 0.08547745 0.93582433 0.46993874 1.0
S S25 1 0.41452255 0.56417567 0.96993874 1.0
S S26 1 0.58547745 0.56417567 0.53006126 1.0
S S27 1 0.91452255 0.93582433 0.03006126 1.0
S S28 1 0.91452255 0.06417567 0.53006126 1.0
S S29 1 0.58547745 0.43582433 0.03006126 1.0
S S30 1 0.41452255 0.43582433 0.46993874 1.0
S S31 1 0.08547745 0.06417567 0.96993874 1.0
S S32 1 0.15698555 0.87963127 0.73080965 1.0
S S33 1 0.34301445 0.62036873 0.23080965 1.0
S S34 1 0.65698555 0.62036873 0.26919035 1.0
S S35 1 0.84301445 0.87963127 0.76919035 1.0
S S36 1 0.84301445 0.12036873 0.26919035 1.0
S S37 1 0.65698555 0.37963127 0.76919035 1.0
S S38 1 0.34301445 0.37963127 0.73080965 1.0
S S39 1 0.15698555 0.12036873 0.23080965 1.0
S S40 1 0.05230515 0.71570268 0.46190445 1.0
S S41 1 0.44769485 0.78429732 0.96190445 1.0
S S42 1 0.55230515 0.78429732 0.53809555 1.0
S S43 1 0.94769485 0.71570268 0.03809555 1.0
S S44 1 0.94769485 0.28429732 0.53809555 1.0
S S45 1 0.55230515 0.21570268 0.03809555 1.0
S S46 1 0.44769485 0.21570268 0.46190445 1.0
S S47 1 0.05230515 0.28429732 0.96190445 1.0
S S48 1 0.23029256 0.03560021 0.72082410 1.0
S S49 1 0.26970744 0.46439979 0.22082410 1.0
S S50 1 0.73029256 0.46439979 0.27917590 1.0
S S51 1 0.76970744 0.03560021 0.77917590 1.0
S S52 1 0.76970744 0.96439979 0.27917590 1.0
S S53 1 0.73029256 0.53560021 0.77917590 1.0
S S54 1 0.26970744 0.53560021 0.72082410 1.0
S S55 1 0.23029256 0.96439979 0.22082410 1.0
O O56 1 0.00504139 0.70069082 0.54299415 1.0
O O57 1 0.49495861 0.79930918 0.04299415 1.0
O O58 1 0.50504139 0.79930918 0.45700585 1.0
O O59 1 0.99495861 0.70069082 0.95700585 1.0
O O60 1 0.99495861 0.29930918 0.45700585 1.0
O O61 1 0.50504139 0.20069082 0.95700585 1.0
O O62 1 0.49495861 0.20069082 0.54299415 1.0
O O63 1 0.00504139 0.29930918 0.04299415 1.0
O O64 1 0.10851916 0.63337560 0.47757123 1.0
O O65 1 0.39148084 0.86662440 0.97757123 1.0
O O66 1 0.60851916 0.86662440 0.52242877 1.0
O O67 1 0.89148084 0.63337560 0.02242877 1.0
O O68 1 0.89148084 0.36662440 0.52242877 1.0
O O69 1 0.60851916 0.13337560 0.02242877 1.0
O O70 1 0.39148084 0.13337560 0.47757123 1.0
O O71 1 0.10851916 0.36662440 0.97757123 1.0
O O72 1 0.02879525 0.71543464 0.35296795 1.0
O O73 1 0.47120475 0.78456536 0.85296795 1.0
O O74 1 0.52879525 0.78456536 0.64703205 1.0
O O75 1 0.97120475 0.71543464 0.14703205 1.0
O O76 1 0.97120475 0.28456536 0.64703205 1.0
O O77 1 0.52879525 0.21543464 0.14703205 1.0
O O78 1 0.47120475 0.21543464 0.35296795 1.0
O O79 1 0.02879525 0.28456536 0.85296795 1.0
O O80 1 0.20115087 0.17319741 0.72924778 1.0
O O81 1 0.29884913 0.32680259 0.22924778 1.0
O O82 1 0.70115087 0.32680259 0.27075222 1.0
O O83 1 0.79884913 0.17319741 0.77075222 1.0
O O84 1 0.79884913 0.82680259 0.27075222 1.0
O O85 1 0.70115087 0.67319741 0.77075222 1.0
O O86 1 0.29884913 0.67319741 0.72924778 1.0
O O87 1 0.20115087 0.82680259 0.22924778 1.0
O O88 1 0.26094215 0.01135844 0.61870966 1.0
O O89 1 0.23905785 0.48864156 0.11870966 1.0
O O90 1 0.76094215 0.48864156 0.38129034 1.0
O O91 1 0.73905785 0.01135844 0.88129034 1.0
O O92 1 0.73905785 0.98864156 0.38129034 1.0
O O93 1 0.76094215 0.51135844 0.88129034 1.0
O O94 1 0.23905785 0.51135844 0.61870966 1.0
O O95 1 0.26094215 0.98864156 0.11870966 1.0
O O96 1 0.26841051 0.99731059 0.81207600 1.0
O O97 1 0.23158949 0.50268941 0.31207600 1.0
O O98 1 0.76841051 0.50268941 0.18792400 1.0
O O99 1 0.73158949 0.99731059 0.68792400 1.0
O O100 1 0.73158949 0.00268941 0.18792400 1.0
O O101 1 0.76841051 0.49731059 0.68792400 1.0
O O102 1 0.23158949 0.49731059 0.81207600 1.0
O O103 1 0.26841051 0.00268941 0.31207600 1.0
O O104 1 0.13003320 0.67213950 0.95598096 1.0
O O105 1 0.36996680 0.82786050 0.45598096 1.0
O O106 1 0.63003320 0.82786050 0.04401904 1.0
O O107 1 0.86996680 0.67213950 0.54401904 1.0
O O108 1 0.86996680 0.32786050 0.04401904 1.0
O O109 1 0.63003320 0.17213950 0.54401904 1.0
O O110 1 0.36996680 0.17213950 0.95598096 1.0
O O111 1 0.13003320 0.32786050 0.45598096 1.0
O O112 1 0.00000000 0.61350012 0.75000000 1.0
O O113 1 0.50000000 0.88649988 0.25000000 1.0
O O114 1 0.00000000 0.38649988 0.25000000 1.0
O O115 1 0.50000000 0.11350012 0.75000000 1.0
