Hf2Zr8Ta8Ti4Nb5B54

HEA

MP-ID: mp-2646932 · 空间群: P1 (#1)

Materials Project API

基础信息

化学式

Hf2Zr8Ta8Ti4Nb5B54

MP-ID

mp-2646932

元素数

位点数

密度

8.1054

g/cm³

体积

773.20

Å³

晶胞参数 a

9.3583

晶胞参数 b

9.3570

晶胞参数 c

10.2002

α 角

89.97

β 角

90.00

γ 角

120.04

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

-0.88875

eV/atom

能量/原子

-16.11295

eV/atom

凸包距离

0.0092

eV/atom

未修正能量

-8.5805

eV/atom

体积/原子

9.55

Å³

c/a 比

1.0900

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-2646932

关联任务 ID (2 个)

mp-2646951 mp-2646932

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_Hf2Zr8Ta8Ti4Nb5B54
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.35189815
_cell_length_b   9.35697244
_cell_length_c   10.20020838
_cell_angle_alpha   89.97240770
_cell_angle_beta   89.97304276
_cell_angle_gamma   60.02700566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Zr8Ta8Ti4Nb5B54
_chemical_formula_sum   'Hf2 Zr8 Ta8 Ti4 Nb5 B54'
_cell_volume   773.20178496
_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  0.55415300  0.77875600  0.00188700  1
  Hf  Hf1  1  0.88960100  0.10847900  0.66642900  1
  Zr  Zr2  1  0.22372500  0.11153000  0.66560700  1
  Zr  Zr3  1  0.55225400  0.44543000  0.66620100  1
  Zr  Zr4  1  0.55296400  0.44523400  0.33269300  1
  Zr  Zr5  1  0.55520800  0.77946600  0.66589800  1
  Zr  Zr6  1  0.88954300  0.10990500  0.33233700  1
  Zr  Zr7  1  0.88998300  0.11025700  0.00139400  1
  Zr  Zr8  1  0.89096500  0.44584200  0.66590800  1
  Zr  Zr9  1  0.89143200  0.77531500  0.00145500  1
  Ta  Ta10  1  0.22208000  0.77619800  0.33349800  1
  Ta  Ta11  1  0.22302800  0.11387500  0.00163400  1
  Ta  Ta12  1  0.22451400  0.11243800  0.33300100  1
  Ta  Ta13  1  0.55099800  0.44566100  0.00150900  1
  Ta  Ta14  1  0.55139000  0.11427000  0.00050900  1
  Ta  Ta15  1  0.55317400  0.11239400  0.66557100  1
  Ta  Ta16  1  0.89058400  0.77512800  0.33216100  1
  Ta  Ta17  1  0.89239600  0.44389300  0.00144100  1
  Ti  Ti18  1  0.22095400  0.77558500  0.66485900  1
  Ti  Ti19  1  0.22199200  0.44606700  0.66533900  1
  Ti  Ti20  1  0.55436300  0.78040400  0.33216700  1
  Ti  Ti21  1  0.89138100  0.44565400  0.33276300  1
  Nb  Nb22  1  0.22139100  0.44412100  0.33396600  1
  Nb  Nb23  1  0.22341500  0.77448500  0.00153800  1
  Nb  Nb24  1  0.22397000  0.44290900  0.00025500  1
  Nb  Nb25  1  0.55250700  0.11146200  0.33382600  1
  Nb  Nb26  1  0.89215000  0.77586000  0.66616300  1
  B  B27  1  0.00069100  0.55593100  0.49678500  1
  B  B28  1  0.00070500  0.22355300  0.49536900  1
  B  B29  1  0.00118900  0.22240900  0.83567200  1
  B  B30  1  0.00139100  0.22439700  0.16847800  1
  B  B31  1  0.00189200  0.88655800  0.16873300  1
  B  B32  1  0.00236000  0.88584800  0.49986300  1
  B  B33  1  0.00312100  0.88633000  0.83115200  1
  B  B34  1  0.00353000  0.55443100  0.83277500  1
  B  B35  1  0.11081100  0.33367300  0.16894700  1
  B  B36  1  0.11113600  0.33497200  0.49669100  1
  B  B37  1  0.11159400  0.66617100  0.50122500  1
  B  B38  1  0.11199200  0.66504500  0.16977600  1
  B  B39  1  0.11297100  0.33436300  0.83476200  1
  B  B40  1  0.11318400  0.99707300  0.49881500  1
  B  B41  1  0.11330500  0.99705400  0.83355900  1
  B  B42  1  0.11353100  0.66546400  0.82914400  1
  B  B43  1  0.11446500  0.99942800  0.16778800  1
  B  B44  1  0.32953200  0.55805700  0.50186400  1
  B  B45  1  0.33059400  0.55666800  0.83167700  1
  B  B46  1  0.33161900  0.88826100  0.83494500  1
  B  B47  1  0.33239000  0.55592700  0.16613100  1
  B  B48  1  0.33267900  0.22179500  0.16686300  1
  B  B49  1  0.33291300  0.22373700  0.50002000  1
  B  B50  1  0.33331100  0.88754500  0.49540000  1
  B  B51  1  0.33361100  0.22378500  0.83278200  1
  B  B52  1  0.33443900  0.88910900  0.16980700  1
  B  B53  1  0.44152800  0.33335000  0.50151600  1
  B  B54  1  0.44159500  0.66737500  0.83502700  1
  B  B55  1  0.44191200  0.66944300  0.49674700  1
  B  B56  1  0.44222600  0.33390800  0.83288900  1
  B  B57  1  0.44321800  0.33299300  0.16561800  1
  B  B58  1  0.44421700  0.00168200  0.83626100  1
  B  B59  1  0.44440700  0.99926600  0.16924700  1
  B  B60  1  0.44470900  0.66809200  0.16884800  1
  B  B61  1  0.44528400  0.99921400  0.49504300  1
  B  B62  1  0.66429900  0.22278500  0.16507100  1
  B  B63  1  0.66457600  0.22210600  0.83509000  1
  B  B64  1  0.66526100  0.88837100  0.16954100  1
  B  B65  1  0.66578800  0.22061900  0.49974100  1
  B  B66  1  0.66596400  0.89082000  0.83517900  1
  B  B67  1  0.66661900  0.55481500  0.83819000  1
  B  B68  1  0.66726400  0.88791900  0.49496800  1
  B  B69  1  0.66757300  0.55757200  0.49266900  1
  B  B70  1  0.66769600  0.55648100  0.16918900  1
  B  B71  1  0.77564400  0.99935400  0.16781500  1
  B  B72  1  0.77608600  0.00025100  0.83347000  1
  B  B73  1  0.77722600  0.33425600  0.83660100  1
  B  B74  1  0.77725400  0.66552100  0.17162800  1
  B  B75  1  0.77732300  0.99776600  0.49886800  1
  B  B76  1  0.77791500  0.66682500  0.49190500  1
  B  B77  1  0.77809400  0.33660200  0.16675100  1
  B  B78  1  0.77861400  0.66617800  0.83632800  1
  B  B79  1  0.77921300  0.33431300  0.49672200  1
  B  B80  1  0.99952400  0.55393200  0.17010400  1

可能的物种

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