Hf2Zr9Ta6Ti5Nb5B54

HEA

MP-ID: mp-2646916 · 空间群: P1 (#1)

Materials Project API

基础信息

化学式

Hf2Zr9Ta6Ti5Nb5B54

MP-ID

mp-2646916

元素数

位点数

密度

7.6175

g/cm³

体积

774.16

Å³

晶胞参数 a

9.3580

晶胞参数 b

9.3555

晶胞参数 c

10.2091

α 角

90.01

β 角

89.99

γ 角

119.99

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

-0.91938

eV/atom

能量/原子

-15.38437

eV/atom

凸包距离

0.0093

eV/atom

未修正能量

-8.5166

eV/atom

体积/原子

9.56

Å³

c/a 比

1.0909

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-2646916

关联任务 ID (2 个)

mp-2646960 mp-2646916

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_Hf2Zr9Ta6Ti5Nb5B54
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.35549814
_cell_length_b   9.35801324
_cell_length_c   10.20907105
_cell_angle_alpha   89.98845561
_cell_angle_beta   89.99275347
_cell_angle_gamma   60.01455375
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Zr9Ta6Ti5Nb5B54
_chemical_formula_sum   'Hf2 Zr9 Ta6 Ti5 Nb5 B54'
_cell_volume   774.16065120
_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  0.11378100  0.66560700  0.00179400  1
  Hf  Hf1  1  0.44494500  0.00059300  0.00188000  1
  Zr  Zr2  1  0.11022700  0.00011300  0.00328200  1
  Zr  Zr3  1  0.11141600  0.33303800  0.66380300  1
  Zr  Zr4  1  0.11187000  0.33298400  0.00236100  1
  Zr  Zr5  1  0.11326700  0.66655600  0.66406100  1
  Zr  Zr6  1  0.44440800  0.99908200  0.66411300  1
  Zr  Zr7  1  0.77545100  0.33439100  0.66385800  1
  Zr  Zr8  1  0.77634400  0.66617400  0.00238800  1
  Zr  Zr9  1  0.77679500  0.66662700  0.33330500  1
  Zr  Zr10  1  0.77734000  0.00126500  0.66379700  1
  Ta  Ta11  1  0.11141600  0.99907500  0.33237800  1
  Ta  Ta12  1  0.44328200  0.66561000  0.33450000  1
  Ta  Ta13  1  0.44506800  0.33507900  0.66010200  1
  Ta  Ta14  1  0.44550800  0.66280500  0.00227700  1
  Ta  Ta15  1  0.77572200  0.00407300  0.00234200  1
  Ta  Ta16  1  0.77682900  0.00237900  0.33398000  1
  Ti  Ti17  1  0.11271400  0.33207800  0.33400600  1
  Ti  Ti18  1  0.44420700  0.66586300  0.66304100  1
  Ti  Ti19  1  0.44569100  0.33382800  0.33417900  1
  Ti  Ti20  1  0.77568800  0.66701100  0.66436800  1
  Ti  Ti21  1  0.77597500  0.33282600  0.33471900  1
  Nb  Nb22  1  0.11253100  0.99823600  0.66400100  1
  Nb  Nb23  1  0.11372800  0.66686100  0.33405700  1
  Nb  Nb24  1  0.44375600  0.00078400  0.33422000  1
  Nb  Nb25  1  0.44809300  0.33386300  0.00567300  1
  Nb  Nb26  1  0.77328800  0.33312800  0.00163300  1
  B  B27  1  0.00003700  0.55415100  0.49619200  1
  B  B28  1  0.00052900  0.88982900  0.49523400  1
  B  B29  1  0.00258200  0.55342900  0.17180800  1
  B  B30  1  0.22064500  0.11183000  0.49341100  1
  B  B31  1  0.22182500  0.11240700  0.17291600  1
  B  B32  1  0.22273200  0.10977400  0.83337900  1
  B  B33  1  0.22380400  0.44301300  0.49238400  1
  B  B34  1  0.22383600  0.77625500  0.16958000  1
  B  B35  1  0.22444500  0.44279500  0.17394900  1
  B  B36  1  0.22491600  0.77721300  0.49831500  1
  B  B37  1  0.22536900  0.44385300  0.83340600  1
  B  B38  1  0.22559800  0.77603600  0.83226100  1
  B  B39  1  0.33301600  0.22421100  0.49239200  1
  B  B40  1  0.33351700  0.88703600  0.49792900  1
  B  B41  1  0.33384000  0.22376700  0.17410800  1
  B  B42  1  0.33388700  0.88770400  0.16970900  1
  B  B43  1  0.33524700  0.88520000  0.83277400  1
  B  B44  1  0.33549500  0.22312500  0.83366100  1
  B  B45  1  0.33598000  0.55291000  0.17199300  1
  B  B46  1  0.33611000  0.55503600  0.83176500  1
  B  B47  1  0.33651200  0.55403500  0.49651200  1
  B  B48  1  0.55352200  0.77702200  0.16880800  1
  B  B49  1  0.55352400  0.44659200  0.83141500  1
  B  B50  1  0.55453300  0.11391800  0.49379000  1
  B  B51  1  0.55493700  0.44501900  0.49439000  1
  B  B52  1  0.55527300  0.77486300  0.50078900  1
  B  B53  1  0.55532200  0.11284400  0.83424900  1
  B  B54  1  0.55542200  0.11367100  0.17218300  1
  B  B55  1  0.55542800  0.77547200  0.83038200  1
  B  B56  1  0.55625700  0.44275700  0.17403800  1
  B  B57  1  0.66407100  0.55736700  0.82979300  1
  B  B58  1  0.66447900  0.22383200  0.83433100  1
  B  B59  1  0.66488700  0.22500100  0.49196200  1
  B  B60  1  0.66521800  0.55542600  0.49854200  1
  B  B61  1  0.66593500  0.55201500  0.17132200  1
  B  B62  1  0.66599600  0.22390000  0.17385700  1
  B  B63  1  0.66623600  0.89174900  0.16856900  1
  B  B64  1  0.66707500  0.88774800  0.49842400  1
  B  B65  1  0.66739000  0.88788200  0.83315600  1
  B  B66  1  0.88631400  0.11378200  0.17250800  1
  B  B67  1  0.88636500  0.44647300  0.83160100  1
  B  B68  1  0.88765100  0.11178600  0.83429000  1
  B  B69  1  0.88772400  0.77812200  0.83345000  1
  B  B70  1  0.88868100  0.44386200  0.49445800  1
  B  B71  1  0.88872000  0.77686000  0.49797000  1
  B  B72  1  0.88885700  0.11286200  0.49296200  1
  B  B73  1  0.88906300  0.77980600  0.16856300  1
  B  B74  1  0.88913000  0.44094100  0.17367700  1
  B  B75  1  0.99805000  0.55712800  0.83177100  1
  B  B76  1  0.99807400  0.22368500  0.17524200  1
  B  B77  1  0.99853700  0.22264800  0.83357000  1
  B  B78  1  0.99864700  0.88991800  0.17010300  1
  B  B79  1  0.99962800  0.22274300  0.49130500  1
  B  B80  1  0.99969000  0.88887200  0.83479000  1

可能的物种

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