Hf7Zr6Ta4Ti3Nb7B54

HEA

MP-ID: mp-2646912 · 空间群: P1 (#1)

Materials Project API

基础信息

化学式

Hf7Zr6Ta4Ti3Nb7B54

MP-ID

mp-2646912

元素数

位点数

密度

8.3023

g/cm³

体积

779.70

Å³

晶胞参数 a

9.3743

晶胞参数 b

9.3737

晶胞参数 c

10.2442

α 角

90.01

β 角

90.00

γ 角

119.98

晶体系统

Triclinic

Bravais 格子

点群

堆积分数

0.7405

能量属性

形成能/原子

-0.92359

eV/atom

能量/原子

-16.42459

eV/atom

凸包距离

0.0073

eV/atom

未修正能量

-8.5788

eV/atom

体积/原子

9.63

Å³

c/a 比

1.0928

电子属性

金属性

金属

带隙 (eV)

直接带隙

CBM

N/A

磁性属性

磁性

总磁矩 (μB)

0.0000

磁有序

磁性位点数

磁化强度/体积 (μB/Å³)

0.00e+0

弹性数据不可用

引用与参考

Materials Project 官方页面

https://next-gen.materialsproject.org/materials/mp-2646912

关联任务 ID (2 个)

mp-2646912 mp-2646930

CIF 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_Hf7Zr6Ta4Ti3Nb7B54
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.37370567
_cell_length_b   9.37431012
_cell_length_c   10.24415603
_cell_angle_alpha   90.00299198
_cell_angle_beta   90.00622587
_cell_angle_gamma   119.98437311
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf7Zr6Ta4Ti3Nb7B54
_chemical_formula_sum   'Hf7 Zr6 Ta4 Ti3 Nb7 B54'
_cell_volume   779.69689631
_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
  Hf  Hf0  1  0.00090800  0.66921900  0.50041000  1
  Hf  Hf1  1  0.00097300  0.33273800  0.49942400  1
  Hf  Hf2  1  0.00099700  0.33236900  0.16643900  1
  Hf  Hf3  1  0.33332800  0.33329400  0.49925400  1
  Hf  Hf4  1  0.33337700  0.00019700  0.16721500  1
  Hf  Hf5  1  0.33355400  0.33351300  0.83352600  1
  Hf  Hf6  1  0.66612500  0.99863100  0.83327500  1
  Zr  Zr7  1  0.33371600  0.66716000  0.83320900  1
  Zr  Zr8  1  0.66550700  0.99744300  0.49952900  1
  Zr  Zr9  1  0.66569800  0.33334100  0.50033200  1
  Zr  Zr10  1  0.66667000  0.33438600  0.83396200  1
  Zr  Zr11  1  0.99922100  0.66810900  0.16628800  1
  Zr  Zr12  1  0.99975600  0.99844300  0.83342600  1
  Ta  Ta13  1  0.00060500  0.33374800  0.83486200  1
  Ta  Ta14  1  0.33454300  0.66752400  0.50293600  1
  Ta  Ta15  1  0.66536100  0.33418200  0.16546400  1
  Ta  Ta16  1  0.66630900  0.66822000  0.49941100  1
  Ti  Ti17  1  0.33253100  0.99889300  0.83474600  1
  Ti  Ti18  1  0.66698400  0.66686500  0.83353100  1
  Ti  Ti19  1  0.99955400  0.99852600  0.50158700  1
  Nb  Nb20  1  0.00033000  0.66819200  0.83274800  1
  Nb  Nb21  1  0.33231100  0.99913700  0.49780900  1
  Nb  Nb22  1  0.33562500  0.33580900  0.16759300  1
  Nb  Nb23  1  0.33714900  0.66681800  0.16411700  1
  Nb  Nb24  1  0.66444900  0.66732600  0.16668700  1
  Nb  Nb25  1  0.66588400  0.99597800  0.16744300  1
  Nb  Nb26  1  0.99804800  0.99903700  0.16529200  1
  B  B27  1  0.11018700  0.89038100  0.33541800  1
  B  B28  1  0.11067800  0.55503700  0.00042100  1
  B  B29  1  0.11073000  0.22085000  0.66492400  1
  B  B30  1  0.11085700  0.22015800  0.33411100  1
  B  B31  1  0.11101100  0.55598100  0.66598600  1
  B  B32  1  0.11168000  0.22230600  0.00093100  1
  B  B33  1  0.11209500  0.89037800  0.66543600  1
  B  B34  1  0.11316600  0.88985800  0.99875200  1
  B  B35  1  0.11345500  0.55654200  0.33328500  1
  B  B36  1  0.22013800  0.11028200  0.33369300  1
  B  B37  1  0.22194400  0.44390500  0.66606000  1
  B  B38  1  0.22205400  0.10930800  0.66566600  1
  B  B39  1  0.22267600  0.44426500  0.00084400  1
  B  B40  1  0.22272000  0.77996400  0.66741100  1
  B  B41  1  0.22320800  0.11093700  0.00062800  1
  B  B42  1  0.22327000  0.77763100  0.33346400  1
  B  B43  1  0.22332300  0.77992400  0.99900400  1
  B  B44  1  0.22336600  0.44555500  0.33355400  1
  B  B45  1  0.44186900  0.21955000  0.66833200  1
  B  B46  1  0.44282700  0.88954300  0.66806300  1
  B  B47  1  0.44332000  0.88699100  0.33222800  1
  B  B48  1  0.44380300  0.22243500  0.33135300  1
  B  B49  1  0.44386300  0.22133400  0.00034100  1
  B  B50  1  0.44434100  0.88978300  0.99949100  1
  B  B51  1  0.44451700  0.55656000  0.33402100  1
  B  B52  1  0.44622000  0.55672000  0.66708500  1
  B  B53  1  0.44706100  0.55653800  0.99879500  1
  B  B54  1  0.55236900  0.10924700  0.66932400  1
  B  B55  1  0.55454300  0.11038000  0.00062200  1
  B  B56  1  0.55468200  0.77613700  0.33332300  1
  B  B57  1  0.55566900  0.44607600  0.33202600  1
  B  B58  1  0.55581900  0.11099500  0.33020400  1
  B  B59  1  0.55591900  0.44719600  0.66783000  1
  B  B60  1  0.55630800  0.44620200  0.00026400  1
  B  B61  1  0.55642400  0.77622300  0.66809900  1
  B  B62  1  0.55694800  0.77706900  0.99871800  1
  B  B63  1  0.77611600  0.55676200  0.99900800  1
  B  B64  1  0.77625900  0.88638000  0.99931200  1
  B  B65  1  0.77674200  0.55694800  0.33301300  1
  B  B66  1  0.77696900  0.22156700  0.00235300  1
  B  B67  1  0.77761600  0.22186100  0.33006600  1
  B  B68  1  0.77769300  0.55846300  0.66758400  1
  B  B69  1  0.77796900  0.88675900  0.66601900  1
  B  B70  1  0.77898100  0.88830200  0.33437400  1
  B  B71  1  0.77944600  0.22229300  0.66795100  1
  B  B72  1  0.88612000  0.77638100  0.99850900  1
  B  B73  1  0.88821600  0.77817700  0.66540900  1
  B  B74  1  0.88832000  0.77958500  0.33595500  1
  B  B75  1  0.88836300  0.11095200  0.00063700  1
  B  B76  1  0.88876100  0.44444500  0.33212900  1
  B  B77  1  0.88880700  0.44407000  0.00102700  1
  B  B78  1  0.89002600  0.10932000  0.33355600  1
  B  B79  1  0.89022200  0.11066200  0.66568200  1
  B  B80  1  0.89069200  0.44563800  0.66713200  1

可能的物种

Zr4+ B2- Nb5+ Hf4+ Ta5+ B3- Ti4+