基础信息
化学式
Al16As9O76
MP-ID
mp-1196667
元素数
3
位点数
101
密度
2.2055
g/cm³
体积
1,748.25
ų
晶胞参数 a
15.7043
Å
晶胞参数 b
15.7043
Å
晶胞参数 c
15.7043
Å
α 角
93.29
°
β 角
93.29
°
γ 角
152.30
°
空间群
I-4
点群
-4
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
-1.08329
eV/atom
能量/原子
-5.81602
eV/atom
凸包距离
0.8236
eV/atom
未修正能量
-5.8160
eV/atom
体积/原子
17.31
ų
c/a 比
1.0000
X 射线衍射 (XRD) · Cu Kα · λ=1.5406 Å
衍射图谱（强度归一化至 100）
横轴 2θ (°)，纵轴相对强度
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.80 | 15.2353 | 100.0 | (1,-1,0) |
| 8.20 | 10.7730 | 35.9 | (1,-1,1) |
| 11.61 | 7.6177 | 53.3 | (2,-2,0) |
| 12.47 | 7.0947 | 62.9 | (1,0,-1) |
| 12.98 | 6.8134 | 6.1 | (2,-2,1) |
| 14.94 | 5.9252 | 17.1 | (2,-1,0) |
| 16.44 | 5.3865 | 7.8 | (2,-2,2) |
| 17.07 | 5.1917 | 7.6 | (2,-1,-2) |
| 18.40 | 4.8178 | 3.8 | (3,-3,1) |
| 18.96 | 4.6770 | 13.8 | (1,0,-3) |
| 20.69 | 4.2901 | 15.0 | (3,-2,1) |
| 21.01 | 4.2255 | 17.4 | (3,-3,2) |
| 23.34 | 3.8088 | 1.6 | (4,-4,0) |
| 23.78 | 3.7381 | 35.6 | (1,0,-4) |
| 24.06 | 3.6951 | 1.7 | (4,-4,1) |
| 24.38 | 3.6476 | 6.0 | (1,1,-2) |
| 24.77 | 3.5910 | 5.0 | (3,-3,3) |
| 25.08 | 3.5473 | 8.7 | (2,0,-2) |
| 25.20 | 3.5315 | 3.4 | (2,-1,-4) |
| 26.43 | 3.3694 | 10.1 | (3,-1,-1) |
| 27.08 | 3.2899 | 6.7 | (2,0,-3) |
| 27.82 | 3.2040 | 8.5 | (4,-3,2) |
| 29.05 | 3.0710 | 7.0 | (1,0,-5) |
| 29.29 | 3.0471 | 8.4 | (5,-5,0) |
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
34.5301
μB
磁有序
FM
磁性位点数
40
磁化强度/体积
0.019750
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
O · 0.752
元素家族
Metalloid-Nonmetal
溶质分数
0.248
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
0.7213
高熵判据（>1.0 视为高熵）
混合熵 ΔS
5.9972
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
41.221%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7143
越小混合越稳定
VEC
3.752
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
0.6566
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-1196667
参考引用
The crystal structure and related material properties of Al16As9O76 were obtained from the Materials Project database (MP-ID: mp-1196667, 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_Al16As9O76
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.70429214
_cell_length_b 15.70429214
_cell_length_c 15.70429214
_cell_angle_alpha 93.28601596
_cell_angle_beta 93.28601596
_cell_angle_gamma 152.29576631
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al16As9O76
_chemical_formula_sum 'Al16 As9 O76'
_cell_volume 1748.25058454
_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
Al Al0 1 0.31367300 0.29823600 0.89370200 1.0
Al Al1 1 0.40453400 0.41997200 0.10629800 1.0
Al Al2 1 0.58002800 0.68632700 0.98456300 1.0
Al Al3 1 0.70176400 0.59546600 0.01543700 1.0
Al Al4 1 0.52628900 0.56993700 0.63592300 1.0
Al Al5 1 0.93401500 0.89036600 0.36407700 1.0
Al Al6 1 0.10963400 0.47371100 0.04364900 1.0
Al Al7 1 0.43006300 0.06598500 0.95635100 1.0
Al Al8 1 0.51543800 0.38806800 0.56206200 1.0
Al Al9 1 0.82600600 0.95337700 0.43793800 1.0
Al Al10 1 0.04662300 0.48456200 0.87263000 1.0
Al Al11 1 0.61193200 0.17399400 0.12737000 1.0
Al Al12 1 0.17067100 0.33892000 0.61079200 1.0
Al Al13 1 0.72812800 0.55987900 0.38920800 1.0
Al Al14 1 0.44012100 0.82932900 0.16824800 1.0
Al Al15 1 0.66108000 0.27187200 0.83175200 1.0
As As16 1 0.00000000 0.00000000 0.00000000 1.0
As As17 1 0.34514300 0.49021700 0.79499300 1.0
As As18 1 0.69522500 0.55015000 0.20500700 1.0
As As19 1 0.44985000 0.65485700 0.14507500 1.0
As As20 1 0.50978300 0.30477500 0.85492500 1.0
As As21 1 0.10593800 0.07315000 0.58402700 1.0
As As22 1 0.48912300 0.52191100 0.41597300 1.0
As As23 1 0.47808900 0.89406200 0.96721200 1.0
As As24 1 0.92685000 0.51087700 0.03278800 1.0
O O25 1 0.82468900 0.91849700 0.97948700 1.0
O O26 1 0.93901000 0.84520300 0.02051300 1.0
O O27 1 0.15479700 0.17531100 0.09380700 1.0
O O28 1 0.08150300 0.06099000 0.90619300 1.0
O O29 1 0.45439100 0.63996100 0.89069500 1.0
O O30 1 0.74926600 0.56369700 0.10930500 1.0
O O31 1 0.43630300 0.54560900 0.18556900 1.0
O O32 1 0.36003900 0.25073400 0.81443100 1.0
O O33 1 0.18432700 0.40152600 0.71763800 1.0
O O34 1 0.68388800 0.46669000 0.28236200 1.0
O O35 1 0.53331000 0.81567300 0.21719900 1.0
O O36 1 0.59847400 0.31611200 0.78280100 1.0
O O37 1 0.52808500 0.62800300 0.74156900 1.0
O O38 1 0.88643300 0.78651500 0.25843100 1.0
O O39 1 0.21348500 0.47191500 0.09991800 1.0
O O40 1 0.37199700 0.11356700 0.90008200 1.0
O O41 1 0.22640700 0.29676700 0.81110700 1.0
O O42 1 0.48566000 0.41530000 0.18889300 1.0
O O43 1 0.58470000 0.77359300 0.07036000 1.0
O O44 1 0.70323300 0.51434000 0.92964000 1.0
O O45 1 0.27115800 0.15022600 0.56167400 1.0
O O46 1 0.58855200 0.70948400 0.43832600 1.0
O O47 1 0.29051600 0.72884200 0.87906800 1.0
O O48 1 0.84977400 0.41144800 0.12093200 1.0
O O49 1 0.97560200 0.91137100 0.64681900 1.0
O O50 1 0.26455300 0.32878300 0.35318100 1.0
O O51 1 0.67121700 0.02439800 0.93577000 1.0
O O52 1 0.08862900 0.73544700 0.06423000 1.0
O O53 1 0.49016100 0.48064300 0.51770400 1.0
O O54 1 0.96293900 0.97245800 0.48229600 1.0
O O55 1 0.02754200 0.50983900 0.99048200 1.0
O O56 1 0.51935700 0.03706100 0.00951800 1.0
O O57 1 0.22484400 0.27333900 0.62533400 1.0
O O58 1 0.64800400 0.59951000 0.37466600 1.0
O O59 1 0.40049000 0.77515600 0.04849500 1.0
O O60 1 0.72666100 0.35199600 0.95150500 1.0
O O61 1 0.35163400 0.42899400 0.99570800 1.0
O O62 1 0.43328600 0.35592600 0.00429200 1.0
O O63 1 0.64407400 0.64836600 0.07736000 1.0
O O64 1 0.57100600 0.56671400 0.92264000 1.0
O O65 1 0.58751500 0.51469700 0.66550700 1.0
O O66 1 0.84919000 0.92200800 0.33449300 1.0
O O67 1 0.07799200 0.41248500 0.92718100 1.0
O O68 1 0.48530300 0.15081000 0.07281900 1.0
O O69 1 0.40822500 0.56578200 0.59894600 1.0
O O70 1 0.96683600 0.80927800 0.40105400 1.0
O O71 1 0.19072200 0.59177500 0.15755700 1.0
O O72 1 0.43421800 0.03316400 0.84244300 1.0
O O73 1 0.76864100 0.82108800 0.62659900 1.0
O O74 1 0.19448900 0.14204300 0.37340100 1.0
O O75 1 0.85795700 0.23135900 0.05244700 1.0
O O76 1 0.17891200 0.80551100 0.94755300 1.0
O O77 1 0.59969700 0.35290500 0.59488700 1.0
O O78 1 0.75801800 0.00481000 0.40511300 1.0
O O79 1 0.99519000 0.40030300 0.75320800 1.0
O O80 1 0.64709500 0.24198200 0.24679200 1.0
O O81 1 0.04697300 0.22371100 0.48760900 1.0
O O82 1 0.73610200 0.55936400 0.51239100 1.0
O O83 1 0.44063600 0.95302700 0.17673800 1.0
O O84 1 0.77628900 0.26389800 0.82326200 1.0
O O85 1 0.91523200 0.09936700 0.54841600 1.0
O O86 1 0.55095200 0.36681600 0.45158400 1.0
O O87 1 0.63318400 0.08476800 0.18413600 1.0
O O88 1 0.90063300 0.44904800 0.81586400 1.0
O O89 1 0.04161800 0.39220400 0.56222600 1.0
O O90 1 0.82997800 0.47939100 0.43777400 1.0
O O91 1 0.52060900 0.95838200 0.35058700 1.0
O O92 1 0.60779600 0.17002200 0.64941300 1.0
O O93 1 0.22104300 0.77559400 0.53867300 1.0
O O94 1 0.23692100 0.68237000 0.46132700 1.0
O O95 1 0.31763000 0.77895700 0.55455100 1.0
O O96 1 0.22440600 0.76307900 0.44544900 1.0
O O97 1 0.87418000 0.25437400 0.56189500 1.0
O O98 1 0.69247900 0.31228600 0.43810500 1.0
O O99 1 0.68771400 0.12582000 0.38019300 1.0
O O100 1 0.74562600 0.30752100 0.61980700 1.0
