Hf6Zr8Ta3Ti2(Nb4B27)2

HEA

MP-ID: mp-2646953 · 空间群: P1 (#1)

Materials Project API

基础信息

化学式

Hf6Zr8Ta3Ti2(Nb4B27)2

MP-ID

mp-2646953

元素数

位点数

密度

7.9568

g/cm³

体积

786.02

Å³

晶胞参数 a

9.3875

晶胞参数 b

9.3892

晶胞参数 c

10.2912

α 角

89.99

β 角

89.99

γ 角

119.94

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

-0.92382

eV/atom

能量/原子

-15.97485

eV/atom

凸包距离

0.0045

eV/atom

未修正能量

-8.5468

eV/atom

体积/原子

9.70

Å³

c/a 比

1.0963

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-2646953

关联任务 ID (2 个)

mp-2646953 mp-2646969

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_Hf6Zr8Ta3Ti2(Nb4B27)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.38753901
_cell_length_b   9.38923739
_cell_length_c   10.29117013
_cell_angle_alpha   90.00743153
_cell_angle_beta   90.01067241
_cell_angle_gamma   119.94189869
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Zr8Ta3Ti2(Nb4B27)2
_chemical_formula_sum   'Hf6 Zr8 Ta3 Ti2 Nb8 B54'
_cell_volume   786.01604202
_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  0.00257200  0.55591400  0.50113600  1
  Hf  Hf1  1  0.33139700  0.22180000  0.50036000  1
  Hf  Hf2  1  0.33143600  0.55582200  0.16603900  1
  Hf  Hf3  1  0.33272000  0.22420500  0.83232100  1
  Hf  Hf4  1  0.66571200  0.88871300  0.50132700  1
  Hf  Hf5  1  0.66690300  0.22138700  0.50055700  1
  Zr  Zr6  1  0.00034700  0.22423100  0.16682900  1
  Zr  Zr7  1  0.00199500  0.88872100  0.16648000  1
  Zr  Zr8  1  0.33310000  0.88704300  0.83267600  1
  Zr  Zr9  1  0.66501200  0.88993300  0.16665600  1
  Zr  Zr10  1  0.66612700  0.55572300  0.50095800  1
  Zr  Zr11  1  0.66680200  0.55401300  0.16619200  1
  Zr  Zr12  1  0.66888700  0.22307700  0.83306700  1
  Zr  Zr13  1  0.99877000  0.88834500  0.83241500  1
  Ta  Ta14  1  0.00083800  0.88943800  0.50140600  1
  Ta  Ta15  1  0.00176800  0.55466300  0.82962300  1
  Ta  Ta16  1  0.33370600  0.22074100  0.16793500  1
  Ti  Ti17  1  0.00129500  0.22330000  0.50026300  1
  Ti  Ti18  1  0.33242200  0.55587500  0.83333300  1
  Nb  Nb19  1  0.00040300  0.22475900  0.83282200  1
  Nb  Nb20  1  0.00164100  0.55613500  0.16941300  1
  Nb  Nb21  1  0.33139200  0.55554300  0.50158000  1
  Nb  Nb22  1  0.33223200  0.88704100  0.50248600  1
  Nb  Nb23  1  0.33255300  0.88827900  0.16440100  1
  Nb  Nb24  1  0.66583500  0.88726700  0.83111800  1
  Nb  Nb25  1  0.66630100  0.55607600  0.83282200  1
  Nb  Nb26  1  0.66665300  0.22265600  0.16582800  1
  B  B27  1  0.11003400  0.11301700  0.66380000  1
  B  B28  1  0.11095600  0.77712800  0.66593400  1
  B  B29  1  0.11099400  0.77481700  0.99901400  1
  B  B30  1  0.11103100  0.44357700  0.33673900  1
  B  B31  1  0.11109300  0.11168200  0.33681000  1
  B  B32  1  0.11163300  0.44353100  0.66739300  1
  B  B33  1  0.11244700  0.44617400  0.99588600  1
  B  B34  1  0.11271500  0.11319800  0.99944200  1
  B  B35  1  0.11284700  0.77839600  0.33537400  1
  B  B36  1  0.22117000  0.33481600  0.66668500  1
  B  B37  1  0.22135700  0.33260000  0.33560500  1
  B  B38  1  0.22156300  0.66450100  0.99726900  1
  B  B39  1  0.22163000  0.00042300  0.66554800  1
  B  B40  1  0.22257500  0.66784000  0.33396200  1
  B  B41  1  0.22265500  0.66395000  0.66887900  1
  B  B42  1  0.22319100  0.99981800  0.33512800  1
  B  B43  1  0.22335000  0.33541600  0.99768600  1
  B  B44  1  0.22363100  0.00128200  0.99973100  1
  B  B45  1  0.44211300  0.44532500  0.66912200  1
  B  B46  1  0.44219000  0.44294100  0.33323200  1
  B  B47  1  0.44249200  0.77807300  0.33478700  1
  B  B48  1  0.44261500  0.77489500  0.99681900  1
  B  B49  1  0.44269600  0.44455100  0.99752900  1
  B  B50  1  0.44338400  0.77493000  0.66829200  1
  B  B51  1  0.44349900  0.10983800  0.33343700  1
  B  B52  1  0.44390700  0.11113000  0.66578900  1
  B  B53  1  0.44442000  0.11187200  0.00075600  1
  B  B54  1  0.55305500  0.66507700  0.99615600  1
  B  B55  1  0.55339500  0.66587400  0.66997100  1
  B  B56  1  0.55368100  0.66653600  0.33424700  1
  B  B57  1  0.55388000  0.33062100  0.33347800  1
  B  B58  1  0.55395400  0.00002400  0.33444500  1
  B  B59  1  0.55461900  0.33352000  0.66675300  1
  B  B60  1  0.55468400  0.33312100  0.99953500  1
  B  B61  1  0.55498700  0.99993800  0.99964500  1
  B  B62  1  0.55610700  0.99935500  0.66583300  1
  B  B63  1  0.77613700  0.77656300  0.99783700  1
  B  B64  1  0.77754100  0.77856600  0.66612200  1
  B  B65  1  0.77830600  0.11181900  0.99824100  1
  B  B66  1  0.77887200  0.11232100  0.33729100  1
  B  B67  1  0.77905100  0.77924600  0.33571000  1
  B  B68  1  0.77932500  0.44497300  0.66675100  1
  B  B69  1  0.77949400  0.44352700  0.33438800  1
  B  B70  1  0.78006100  0.44525600  0.99863600  1
  B  B71  1  0.78039700  0.11164100  0.66427000  1
  B  B72  1  0.88854400  0.00110500  0.99798700  1
  B  B73  1  0.88964100  0.66598200  0.66661000  1
  B  B74  1  0.88968600  0.66456700  0.99782300  1
  B  B75  1  0.88978700  0.33310000  0.33656500  1
  B  B76  1  0.89006200  0.00235900  0.66332300  1
  B  B77  1  0.89042500  0.00162500  0.33821000  1
  B  B78  1  0.89070800  0.33620600  0.99949400  1
  B  B79  1  0.89082900  0.66745400  0.33578000  1
  B  B80  1  0.89166900  0.33309300  0.66425800  1

可能的物种

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