Hf6Zr4Ta8Ti3(NbB9)6

HEA

MP-ID: mp-2646956 · 空间群: P1 (#1)

Materials Project API

基础信息

化学式

Hf6Zr4Ta8Ti3(NbB9)6

MP-ID

mp-2646956

元素数

位点数

密度

8.9784

g/cm³

体积

770.91

Å³

晶胞参数 a

9.3468

晶胞参数 b

9.3495

晶胞参数 c

10.1863

α 角

90.01

β 角

90.00

γ 角

120.00

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

-0.87503

eV/atom

能量/原子

-17.35112

eV/atom

凸包距离

0.0107

eV/atom

未修正能量

-8.6657

eV/atom

体积/原子

9.52

Å³

c/a 比

1.0898

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-2646956

关联任务 ID (2 个)

mp-2646956 mp-2646964

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_Hf6Zr4Ta8Ti3(NbB9)6
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.34682603
_cell_length_b   9.34827570
_cell_length_c   10.18629801
_cell_angle_alpha   90.00402253
_cell_angle_beta   90.00190759
_cell_angle_gamma   119.98600209
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Zr4Ta8Ti3(NbB9)6
_chemical_formula_sum   'Hf6 Zr4 Ta8 Ti3 Nb6 B54'
_cell_volume   770.91042705
_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  0.22232600  0.66794300  0.16603600  1
  Hf  Hf1  1  0.22425700  0.33492300  0.50123800  1
  Hf  Hf2  1  0.55404900  0.66545200  0.83167400  1
  Hf  Hf3  1  0.55421900  0.00041400  0.83316600  1
  Hf  Hf4  1  0.88726400  0.33430600  0.50095500  1
  Hf  Hf5  1  0.88958400  0.00059300  0.83372900  1
  Zr  Zr6  1  0.22373500  0.99901200  0.50084700  1
  Zr  Zr7  1  0.22399400  0.33366900  0.16504800  1
  Zr  Zr8  1  0.88797600  0.99895700  0.16705800  1
  Zr  Zr9  1  0.88948400  0.66548400  0.83335500  1
  Ta  Ta10  1  0.22389500  0.33382500  0.83414800  1
  Ta  Ta11  1  0.55473000  0.00253300  0.16508300  1
  Ta  Ta12  1  0.55547100  0.33185900  0.83583700  1
  Ta  Ta13  1  0.55733900  0.66650800  0.16886900  1
  Ta  Ta14  1  0.88494700  0.33369900  0.16838000  1
  Ta  Ta15  1  0.88613400  0.99758100  0.49887400  1
  Ta  Ta16  1  0.88681000  0.66372500  0.16493700  1
  Ta  Ta17  1  0.88791600  0.33461300  0.82995400  1
  Ti  Ti18  1  0.22121900  0.66699900  0.83521000  1
  Ti  Ti19  1  0.22414000  0.99988500  0.83012900  1
  Ti  Ti20  1  0.55691100  0.66703900  0.50021700  1
  Nb  Nb21  1  0.22281000  0.66855400  0.49946300  1
  Nb  Nb22  1  0.22475700  0.99971200  0.16848700  1
  Nb  Nb23  1  0.55522400  0.00037000  0.50135300  1
  Nb  Nb24  1  0.55751300  0.33425900  0.49993500  1
  Nb  Nb25  1  0.55757300  0.33290300  0.16444500  1
  Nb  Nb26  1  0.88718700  0.66471200  0.50132500  1
  B  B27  1  0.00025300  0.22391100  0.99856500  1
  B  B28  1  0.00080000  0.22298100  0.66664800  1
  B  B29  1  0.00095300  0.88978700  0.66776300  1
  B  B30  1  0.00139000  0.55557200  0.99935500  1
  B  B31  1  0.00298700  0.55663600  0.66782000  1
  B  B32  1  0.00299500  0.88927900  0.99913700  1
  B  B33  1  0.10965100  0.77657600  0.33162200  1
  B  B34  1  0.11055600  0.44512000  0.33358800  1
  B  B35  1  0.11082400  0.11083900  0.33511100  1
  B  B36  1  0.11089600  0.44569100  0.99748200  1
  B  B37  1  0.11183600  0.11134800  0.66844800  1
  B  B38  1  0.11246300  0.44591700  0.66899700  1
  B  B39  1  0.11280900  0.77859100  0.99779800  1
  B  B40  1  0.11302800  0.11054800  0.99623000  1
  B  B41  1  0.11335100  0.77802400  0.67048100  1
  B  B42  1  0.33204000  0.88835700  0.99695300  1
  B  B43  1  0.33216300  0.88720900  0.67154100  1
  B  B44  1  0.33272500  0.55669300  0.99782900  1
  B  B45  1  0.33346900  0.22055300  0.99595300  1
  B  B46  1  0.33353700  0.22235300  0.67025400  1
  B  B47  1  0.33370300  0.55681400  0.66681200  1
  B  B48  1  0.33515000  0.88884800  0.33226800  1
  B  B49  1  0.33566700  0.22351700  0.33420900  1
  B  B50  1  0.33651600  0.55785700  0.33563500  1
  B  B51  1  0.44263300  0.10972400  0.99789000  1
  B  B52  1  0.44280300  0.77609800  0.66623200  1
  B  B53  1  0.44311100  0.77772600  0.99899600  1
  B  B54  1  0.44359200  0.11122700  0.66973400  1
  B  B55  1  0.44466800  0.44395400  0.99865300  1
  B  B56  1  0.44476500  0.44552700  0.66539400  1
  B  B57  1  0.44614300  0.11217200  0.33224300  1
  B  B58  1  0.44622700  0.77773500  0.33409100  1
  B  B59  1  0.44726700  0.44740900  0.33567100  1
  B  B60  1  0.66462400  0.55508900  0.66418100  1
  B  B61  1  0.66466000  0.88656800  0.33548400  1
  B  B62  1  0.66470500  0.88835300  0.00047800  1
  B  B63  1  0.66533300  0.88721300  0.66440600  1
  B  B64  1  0.66596300  0.55469800  0.00097200  1
  B  B65  1  0.66601100  0.22265100  0.66775700  1
  B  B66  1  0.66607000  0.55605400  0.33495200  1
  B  B67  1  0.66612600  0.22205300  0.99925500  1
  B  B68  1  0.66641000  0.22240700  0.33289600  1
  B  B69  1  0.77542500  0.77560800  0.33586100  1
  B  B70  1  0.77599300  0.11071300  0.33412200  1
  B  B71  1  0.77607500  0.77746000  0.66350300  1
  B  B72  1  0.77685700  0.44379500  0.66697800  1
  B  B73  1  0.77706300  0.77685700  0.00074200  1
  B  B74  1  0.77726800  0.44494500  0.33228600  1
  B  B75  1  0.77731300  0.11252700  0.99944500  1
  B  B76  1  0.77772700  0.11070400  0.66591000  1
  B  B77  1  0.77778600  0.44355600  0.00021300  1
  B  B78  1  0.99849000  0.88666100  0.33343300  1
  B  B79  1  0.99880700  0.55547900  0.33279400  1
  B  B80  1  0.99885300  0.22238300  0.33511900  1

可能的物种

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