Ag15(BiI4)16

传统材料 TRA

MP-ID: mp-686149 · 空间群: P-1 (#2)

Materials Project API

基础信息

化学式

Ag15(BiI4)16

MP-ID

mp-686149

元素数

位点数

密度

5.2843

g/cm³

体积

4,111.42

Å³

晶胞参数 a

8.8090

晶胞参数 b

9.0288

晶胞参数 c

59.2751

α 角

86.88

β 角

85.74

γ 角

61.01

空间群

P-1

点群

-1

晶体系统

Triclinic

Bravais 格子

稳定性

堆积分数

能量属性

形成能/原子

-0.62567

eV/atom

能量/原子

-2.75642

eV/atom

凸包距离

0.0384

eV/atom

未修正能量

-2.5011

eV/atom

体积/原子

43.28

Å³

c/a 比

6.7289

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩

0.5451

μB

磁有序

磁性位点数

磁化强度/体积

0.000130

μB/Å³

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

I · 0.674

元素家族

N/A

溶质分数

0.326

间隙分数

0.000

ROM 混合特征雷达

评级与分类

评级 Tier

评分

0.606

家族

I-rich Multi-Component

基质元素

I · 0.674

关联任务

关联的计算任务 ID（1 个）

aaabpfyu

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-686149

参考引用

The crystal structure and related material properties of Ag15(BiI4)16 were obtained from the Materials Project database (MP-ID: mp-686149, 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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_Ag15(BiI4)16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80899600
_cell_length_b   9.02881525
_cell_length_c   59.27508100
_cell_angle_alpha   86.87539225
_cell_angle_beta   85.73962750
_cell_angle_gamma   61.01017540
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag15(BiI4)16
_chemical_formula_sum   'Ag15 Bi16 I64'
_cell_volume   4111.42038378
_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
  Ag  Ag0  1  0.00000000  0.50000000  0.00000000  1.0
  Ag  Ag1  1  0.62763300  0.12478300  0.12428300  1.0
  Ag  Ag2  1  0.12343600  0.12617200  0.12404800  1.0
  Ag  Ag3  1  0.87516800  0.37546700  0.37486600  1.0
  Ag  Ag4  1  0.25014600  0.75079100  0.24976300  1.0
  Ag  Ag5  1  0.74925900  0.75100800  0.24974200  1.0
  Ag  Ag6  1  0.37456900  0.37544200  0.37487500  1.0
  Ag  Ag7  1  0.62543100  0.62455800  0.62512500  1.0
  Ag  Ag8  1  0.50000000  0.00000000  0.50000000  1.0
  Ag  Ag9  1  0.12483200  0.62453300  0.62513400  1.0
  Ag  Ag10  1  0.00000000  0.00000000  0.50000000  1.0
  Ag  Ag11  1  0.74985400  0.24920900  0.75023700  1.0
  Ag  Ag12  1  0.37236700  0.87521700  0.87571700  1.0
  Ag  Ag13  1  0.25074100  0.24899200  0.75025800  1.0
  Ag  Ag14  1  0.87656400  0.87382800  0.87595200  1.0
  Bi  Bi15  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi16  1  0.80882900  0.31548200  0.06092900  1.0
  Bi  Bi17  1  0.43782300  0.93606200  0.18722400  1.0
  Bi  Bi18  1  0.62701900  0.62291800  0.12467400  1.0
  Bi  Bi19  1  0.06293500  0.56168600  0.31232200  1.0
  Bi  Bi20  1  0.87542900  0.87426500  0.37493100  1.0
  Bi  Bi21  1  0.25125300  0.24862700  0.24989600  1.0
  Bi  Bi22  1  0.12457100  0.12573500  0.62506900  1.0
  Bi  Bi23  1  0.68770900  0.18720100  0.43744000  1.0
  Bi  Bi24  1  0.93706500  0.43831400  0.68767800  1.0
  Bi  Bi25  1  0.50000000  0.50000000  0.50000000  1.0
  Bi  Bi26  1  0.31229100  0.81279900  0.56256000  1.0
  Bi  Bi27  1  0.19117100  0.68451800  0.93907100  1.0
  Bi  Bi28  1  0.74874700  0.75137300  0.75010400  1.0
  Bi  Bi29  1  0.56217700  0.06393800  0.81277600  1.0
  Bi  Bi30  1  0.37298100  0.37708200  0.87532600  1.0
  I  I31  1  0.68178200  0.62954000  0.03134100  1.0
  I  I32  1  0.46979100  0.96466600  0.09772700  1.0
  I  I33  1  0.16131600  0.14059500  0.03286600  1.0
  I  I34  1  0.65953700  0.15538000  0.03178900  1.0
  I  I35  1  0.29776100  0.24995700  0.15494200  1.0
  I  I36  1  0.96455700  0.47719000  0.09377800  1.0
  I  I37  1  0.46569200  0.47984400  0.09280200  1.0
  I  I38  1  0.09386800  0.58982500  0.22267400  1.0
  I  I39  1  0.13772600  0.66172300  0.02712200  1.0
  I  I40  1  0.78352300  0.77256700  0.15741200  1.0
  I  I41  1  0.95370600  0.99687700  0.09524100  1.0
  I  I42  1  0.28542400  0.77359900  0.15738200  1.0
  I  I43  1  0.92103100  0.87763800  0.28027900  1.0
  I  I44  1  0.58830200  0.10339700  0.21835900  1.0
  I  I45  1  0.09020000  0.10284300  0.21818300  1.0
  I  I46  1  0.77917900  0.28669300  0.15278800  1.0
  I  I47  1  0.40839000  0.39841700  0.28230400  1.0
  I  I48  1  0.71884700  0.21482800  0.34762500  1.0
  I  I49  1  0.57971300  0.62072900  0.21987900  1.0
  I  I50  1  0.91111600  0.39797100  0.28221400  1.0
  I  I51  1  0.54582100  0.50301500  0.40527200  1.0
  I  I52  1  0.21329600  0.72807800  0.34315500  1.0
  I  I53  1  0.71583200  0.72758900  0.34305200  1.0
  I  I54  1  0.40590900  0.91033500  0.27753400  1.0
  I  I55  1  0.34399700  0.83962700  0.47255800  1.0
  I  I56  1  0.03357200  0.02298500  0.40717700  1.0
  I  I57  1  0.53652000  0.02242500  0.40707900  1.0
  I  I58  1  0.20434900  0.24644700  0.34480000  1.0
  I  I59  1  0.17074000  0.12822500  0.53024500  1.0
  I  I60  1  0.83839000  0.35273400  0.46804000  1.0
  I  I61  1  0.34123600  0.35220600  0.46793500  1.0
  I  I62  1  0.03097900  0.53543400  0.40248500  1.0
  I  I63  1  0.65876400  0.64779400  0.53206500  1.0
  I  I64  1  0.96902100  0.46456600  0.59751500  1.0
  I  I65  1  0.16161000  0.64726600  0.53196000  1.0
  I  I66  1  0.82926000  0.87177500  0.46975500  1.0
  I  I67  1  0.79565100  0.75355300  0.65520000  1.0
  I  I68  1  0.46348000  0.97757500  0.59292100  1.0
  I  I69  1  0.96642800  0.97701500  0.59282300  1.0
  I  I70  1  0.65600300  0.16037300  0.52744200  1.0
  I  I71  1  0.59409100  0.08966500  0.72246600  1.0
  I  I72  1  0.28416800  0.27241100  0.65694800  1.0
  I  I73  1  0.45417900  0.49698500  0.59472800  1.0
  I  I74  1  0.78670400  0.27192200  0.65684500  1.0
  I  I75  1  0.42028700  0.37927100  0.78012100  1.0
  I  I76  1  0.08888400  0.60202900  0.71778600  1.0
  I  I77  1  0.22082100  0.71330700  0.84721200  1.0
  I  I78  1  0.90980000  0.89715700  0.78181700  1.0
  I  I79  1  0.59161000  0.60158300  0.71769600  1.0
  I  I80  1  0.28115300  0.78517200  0.65237500  1.0
  I  I81  1  0.41169800  0.89660300  0.78164100  1.0
  I  I82  1  0.07896900  0.12236200  0.71972100  1.0
  I  I83  1  0.04629400  0.00312300  0.90475900  1.0
  I  I84  1  0.71457600  0.22640100  0.84261800  1.0
  I  I85  1  0.90613200  0.41017500  0.77732600  1.0
  I  I86  1  0.53430800  0.52015600  0.90719800  1.0
  I  I87  1  0.21647700  0.22743300  0.84258800  1.0
  I  I88  1  0.86227400  0.33827700  0.97287800  1.0
  I  I89  1  0.03544300  0.52281000  0.90622200  1.0
  I  I90  1  0.70223900  0.75004300  0.84505800  1.0
  I  I91  1  0.34046300  0.84462000  0.96821100  1.0
  I  I92  1  0.83868400  0.85940500  0.96713400  1.0
  I  I93  1  0.53020900  0.03533400  0.90227300  1.0
  I  I94  1  0.31821800  0.37046000  0.96865900  1.0

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