Tm(BRh)4

Alexandria ALEX

Alex-ID: agm005244769 · 空间群: Ccce (#68)

Alexandria Database API

基础信息

化学式

Tm(BRh)4

Alex-ID

agm005244769

元素数

位点数

空间群

Ccce (#68)

晶系

orthorhombic

体积

631.70

Å³

晶胞参数 a

7.5044

晶胞参数 b

7.5167

晶胞参数 c

11.8107

α 角

90.00

β 角

108.52

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tm(BRh)4

6.00 · 11.1%

24.00 · 44.4%

能量与稳定性

凸包上方能量

0.0106

eV/atom

形成能

-0.5892

eV/atom

校正后总能量

-395.3415

原始总能量

-395.3415

电子结构

间接带隙

0.0000

直接带隙

0.0086

费米能级态密度

23.3749

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4_76_spg68

分解产物

TmB4Rh BRh TmBRh3

计算时间

2024-10-03 22:24:32

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005244769).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

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

# CIF generated by HEAS from Alexandria entry agm005244769
data_agm005244769
_cell_length_a     7.50437
_cell_length_b     7.51672
_cell_length_c     11.81067
_cell_angle_alpha  90.00000
_cell_angle_beta   108.52356
_cell_angle_gamma  90.00000
_cell_volume       631.70494
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.91742 0.25000 0.83484 1.00000
  Tm2 Tm 0.41742 0.75000 0.83484 1.00000
  Tm3 Tm 0.08258 0.75000 0.16516 1.00000
  Tm4 Tm 0.58258 0.25000 0.16516 1.00000
  Tm5 Tm 0.25000 0.25000 0.50000 1.00000
  Tm6 Tm 0.75000 0.75000 0.50000 1.00000
  B1 B 0.22225 0.07967 0.71995 1.00000
  B2 B 0.99771 0.57967 0.71995 1.00000
  B3 B 0.50229 0.57967 0.28005 1.00000
  B4 B 0.27775 0.07967 0.28005 1.00000
  B5 B 0.77775 0.92033 0.28005 1.00000
  B6 B 0.00229 0.42033 0.28005 1.00000
  B7 B 0.49771 0.42033 0.71995 1.00000
  B8 B 0.72225 0.92033 0.71995 1.00000
  B9 B 0.30206 0.38722 0.94298 1.00000
  B10 B 0.14092 0.88722 0.94298 1.00000
  B11 B 0.35908 0.88722 0.05702 1.00000
  B12 B 0.19794 0.38722 0.05702 1.00000
  B13 B 0.69794 0.61278 0.05702 1.00000
  B14 B 0.85908 0.11278 0.05702 1.00000
  B15 B 0.64092 0.11278 0.94298 1.00000
  B16 B 0.80206 0.61278 0.94298 1.00000
  B17 B 0.84334 0.08237 0.39429 1.00000
  B18 B 0.05095 0.58237 0.39429 1.00000
  B19 B 0.44905 0.58237 0.60571 1.00000
  B20 B 0.65666 0.08237 0.60571 1.00000
  B21 B 0.15666 0.91763 0.60571 1.00000
  B22 B 0.94905 0.41763 0.60571 1.00000
  B23 B 0.55095 0.41763 0.39429 1.00000
  B24 B 0.34334 0.91763 0.39429 1.00000
  Rh1 Rh 0.34114 0.09467 0.91683 1.00000
  Rh2 Rh 0.07569 0.59467 0.91683 1.00000
  Rh3 Rh 0.42431 0.59467 0.08317 1.00000
  Rh4 Rh 0.15886 0.09467 0.08317 1.00000
  Rh5 Rh 0.65886 0.90533 0.08317 1.00000
  Rh6 Rh 0.92431 0.40533 0.08317 1.00000
  Rh7 Rh 0.57569 0.40533 0.91683 1.00000
  Rh8 Rh 0.84114 0.90533 0.91683 1.00000
  Rh9 Rh 0.22249 0.36641 0.75129 1.00000
  Rh10 Rh 0.02880 0.86641 0.75129 1.00000
  Rh11 Rh 0.47120 0.86641 0.24871 1.00000
  Rh12 Rh 0.27751 0.36641 0.24871 1.00000
  Rh13 Rh 0.77751 0.63359 0.24871 1.00000
  Rh14 Rh 0.97120 0.13359 0.24871 1.00000
  Rh15 Rh 0.52880 0.13359 0.75129 1.00000
  Rh16 Rh 0.72249 0.63359 0.75129 1.00000
  Rh17 Rh 0.94123 0.12842 0.58724 1.00000
  Rh18 Rh 0.14601 0.62842 0.58724 1.00000
  Rh19 Rh 0.35399 0.62842 0.41276 1.00000
  Rh20 Rh 0.55877 0.12842 0.41276 1.00000
  Rh21 Rh 0.05877 0.87158 0.41276 1.00000
  Rh22 Rh 0.85399 0.37158 0.41276 1.00000
  Rh23 Rh 0.64601 0.37158 0.58724 1.00000
  Rh24 Rh 0.44123 0.87158 0.58724 1.00000

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