Hf6Zr8Ta5Ti5(NbB18)3

HEA

MP-ID: mp-2646934 · 空间群: P1 (#1)

Materials Project API

基础信息

化学式

Hf6Zr8Ta5Ti5(NbB18)3

MP-ID

mp-2646934

元素数

位点数

密度

8.1284

g/cm³

体积

777.79

Å³

晶胞参数 a

9.3690

晶胞参数 b

9.3741

晶胞参数 c

10.2277

α 角

90.00

β 角

90.00

γ 角

120.02

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

-0.96021

eV/atom

能量/原子

-16.16342

eV/atom

凸包距离

0.0124

eV/atom

未修正能量

-8.5406

eV/atom

体积/原子

9.60

Å³

c/a 比

1.0917

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-2646934

关联任务 ID (2 个)

mp-2646934 mp-2646938

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_Hf6Zr8Ta5Ti5(NbB18)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.36903741
_cell_length_b   9.36935651
_cell_length_c   10.22767800
_cell_angle_alpha   89.99934426
_cell_angle_beta   89.99837410
_cell_angle_gamma   119.96522039
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Zr8Ta5Ti5(NbB18)3
_chemical_formula_sum   'Hf6 Zr8 Ta5 Ti5 Nb3 B54'
_cell_volume   777.79386410
_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  0.33403800  0.66769700  0.16681200  1
  Hf  Hf1  1  0.33498600  0.99942600  0.83529400  1
  Hf  Hf2  1  0.66520300  0.99975800  0.49808800  1
  Hf  Hf3  1  0.66570400  0.66535900  0.49720500  1
  Hf  Hf4  1  0.99953400  0.33396800  0.16683900  1
  Hf  Hf5  1  0.99995800  0.99970600  0.16689500  1
  Zr  Zr6  1  0.00042100  0.33518100  0.49826500  1
  Zr  Zr7  1  0.00042300  0.99985100  0.49754900  1
  Zr  Zr8  1  0.00071700  0.66567200  0.83509500  1
  Zr  Zr9  1  0.33338300  0.33431900  0.83501900  1
  Zr  Zr10  1  0.33393400  0.99960300  0.49707000  1
  Zr  Zr11  1  0.66543800  0.66696900  0.83548400  1
  Zr  Zr12  1  0.66690600  0.33205900  0.83637600  1
  Zr  Zr13  1  0.99909300  0.00054400  0.83548900  1
  Ta  Ta14  1  0.33291600  0.66639500  0.49734200  1
  Ta  Ta15  1  0.33387900  0.66735400  0.83622000  1
  Ta  Ta16  1  0.33458900  0.33456400  0.49753800  1
  Ta  Ta17  1  0.66565700  0.66539700  0.16761600  1
  Ta  Ta18  1  0.66639500  0.33378100  0.49623600  1
  Ti  Ti19  1  0.00023000  0.66637400  0.16705400  1
  Ti  Ti20  1  0.33457500  0.00030100  0.16773100  1
  Ti  Ti21  1  0.33472700  0.33390100  0.16735300  1
  Ti  Ti22  1  0.66521700  0.99988100  0.16619700  1
  Ti  Ti23  1  0.66591700  0.99991800  0.83583800  1
  Nb  Nb24  1  0.00014400  0.66543400  0.49776300  1
  Nb  Nb25  1  0.66603500  0.33302400  0.16729300  1
  Nb  Nb26  1  0.99981000  0.33393900  0.83469700  1
  B  B27  1  0.11122900  0.55791200  0.32979700  1
  B  B28  1  0.11154800  0.88788200  0.66602200  1
  B  B29  1  0.11156000  0.22358800  0.66563200  1
  B  B30  1  0.11171700  0.55664000  0.00427700  1
  B  B31  1  0.11188400  0.88709400  0.32666900  1
  B  B32  1  0.11207300  0.22322100  0.00525400  1
  B  B33  1  0.11320100  0.88863700  0.00727600  1
  B  B34  1  0.11327700  0.55648000  0.66627600  1
  B  B35  1  0.11449300  0.22391800  0.32912000  1
  B  B36  1  0.22156600  0.77801200  0.32754400  1
  B  B37  1  0.22255700  0.44486500  0.00419200  1
  B  B38  1  0.22331800  0.77918500  0.00595100  1
  B  B39  1  0.22348700  0.44657800  0.66557000  1
  B  B40  1  0.22363700  0.11232600  0.66536100  1
  B  B41  1  0.22399400  0.77666100  0.66611200  1
  B  B42  1  0.22436700  0.11131200  0.00732500  1
  B  B43  1  0.22445500  0.44459400  0.33012900  1
  B  B44  1  0.22500900  0.11318600  0.32713100  1
  B  B45  1  0.44321100  0.22023100  0.00777800  1
  B  B46  1  0.44331400  0.55669300  0.66394300  1
  B  B47  1  0.44375300  0.55408000  0.33049900  1
  B  B48  1  0.44390600  0.55540100  0.00549800  1
  B  B49  1  0.44392300  0.22244600  0.32803600  1
  B  B50  1  0.44489900  0.88978900  0.32775500  1
  B  B51  1  0.44542000  0.22281000  0.66428300  1
  B  B52  1  0.44548100  0.88772600  0.66856400  1
  B  B53  1  0.44630900  0.89052300  0.00401000  1
  B  B54  1  0.55405300  0.77846500  0.66706100  1
  B  B55  1  0.55414800  0.44320600  0.33017500  1
  B  B56  1  0.55421400  0.44368600  0.00687300  1
  B  B57  1  0.55518300  0.11080100  0.32755900  1
  B  B58  1  0.55520900  0.44369100  0.66274500  1
  B  B59  1  0.55522900  0.10831200  0.00509400  1
  B  B60  1  0.55566100  0.77842600  0.32982700  1
  B  B61  1  0.55629800  0.78105700  0.00303600  1
  B  B62  1  0.55686900  0.11036800  0.66720500  1
  B  B63  1  0.77511200  0.88998300  0.00422800  1
  B  B64  1  0.77535100  0.22118100  0.32952000  1
  B  B65  1  0.77540700  0.88941900  0.66687300  1
  B  B66  1  0.77566200  0.88813200  0.32900400  1
  B  B67  1  0.77590900  0.21860500  0.00309600  1
  B  B68  1  0.77670300  0.22057700  0.66753100  1
  B  B69  1  0.77770600  0.55457700  0.66313900  1
  B  B70  1  0.77837500  0.55543700  0.32991300  1
  B  B71  1  0.77860500  0.55605200  0.00682000  1
  B  B72  1  0.88544800  0.11019500  0.00309000  1
  B  B73  1  0.88630500  0.11005100  0.32875600  1
  B  B74  1  0.88638400  0.11103500  0.66821400  1
  B  B75  1  0.88818500  0.44382000  0.66484500  1
  B  B76  1  0.88844000  0.77680700  0.66464400  1
  B  B77  1  0.88850100  0.44615000  0.32963600  1
  B  B78  1  0.88901000  0.77568800  0.32868900  1
  B  B79  1  0.88903300  0.77692700  0.00659900  1
  B  B80  1  0.88957900  0.44507700  0.00541400  1

可能的物种

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