导航

HEAS Data Platform · 材料科学计算数据库

Tb4PBrO8

Alexandria ALEX

Alex-ID: agm060683053 · 空间群: P4_2/m (#84)

Alexandria Database API

基础信息

化学式
Tb4PBrO8
Alex-ID
agm060683053
元素数
4
位点数
56
空间群
P4_2/m (#84)
晶系
tetragonal
体积
824.30
ų
晶胞参数 a
8.0470
Å
晶胞参数 b
8.0470
Å
晶胞参数 c
12.7297
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb4PBrO8
Tb
16.00 · 28.6%
P
4.00 · 7.1%
Br
4.00 · 7.1%
O
32.00 · 57.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.6200
eV/atom
校正后总能量
-463.8282
eV
原始总能量
-441.3549
eV

电子结构

间接带隙
4.6568
eV
直接带隙
4.6687
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC4D8_24_spg84

分解产物

Tb4PBrO8

计算时间

2025-01-19 01:59:17

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: agm060683053).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm060683053
data_agm060683053
_cell_length_a     8.04697
_cell_length_b     8.04697
_cell_length_c     12.72970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       824.29598
_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
  Tb1 Tb 0.01469 0.24163 0.16614 1.00000
  Tb2 Tb 0.98531 0.75837 0.16614 1.00000
  Tb3 Tb 0.24163 0.98531 0.66614 1.00000
  Tb4 Tb 0.75837 0.01469 0.66614 1.00000
  Tb5 Tb 0.98531 0.75837 0.83386 1.00000
  Tb6 Tb 0.01469 0.24163 0.83386 1.00000
  Tb7 Tb 0.75837 0.01469 0.33386 1.00000
  Tb8 Tb 0.24163 0.98531 0.33386 1.00000
  Tb9 Tb 0.75938 0.48326 0.32991 1.00000
  Tb10 Tb 0.24062 0.51674 0.32991 1.00000
  Tb11 Tb 0.48326 0.24062 0.82991 1.00000
  Tb12 Tb 0.51674 0.75938 0.82991 1.00000
  Tb13 Tb 0.24062 0.51674 0.67009 1.00000
  Tb14 Tb 0.75938 0.48326 0.67009 1.00000
  Tb15 Tb 0.51674 0.75938 0.17009 1.00000
  Tb16 Tb 0.48326 0.24062 0.17009 1.00000
  P1 P 0.04755 0.25428 0.50000 1.00000
  P2 P 0.95245 0.74572 0.50000 1.00000
  P3 P 0.25428 0.95245 0.00000 1.00000
  P4 P 0.74572 0.04755 0.00000 1.00000
  Br1 Br 0.56143 0.25195 0.50000 1.00000
  Br2 Br 0.43857 0.74805 0.50000 1.00000
  Br3 Br 0.25195 0.43857 0.00000 1.00000
  Br4 Br 0.74805 0.56143 0.00000 1.00000
  O1 O 0.00000 0.00000 0.25000 1.00000
  O2 O 0.00000 0.00000 0.75000 1.00000
  O3 O 0.50000 0.50000 0.25000 1.00000
  O4 O 0.50000 0.50000 0.75000 1.00000
  O5 O 0.74542 0.24886 0.23039 1.00000
  O6 O 0.25458 0.75114 0.23039 1.00000
  O7 O 0.24886 0.25458 0.73039 1.00000
  O8 O 0.75114 0.74542 0.73039 1.00000
  O9 O 0.25458 0.75114 0.76961 1.00000
  O10 O 0.74542 0.24886 0.76961 1.00000
  O11 O 0.75114 0.74542 0.26961 1.00000
  O12 O 0.24886 0.25458 0.26961 1.00000
  O13 O 0.00000 0.50000 0.23421 1.00000
  O14 O 0.50000 0.00000 0.73421 1.00000
  O15 O 0.00000 0.50000 0.76579 1.00000
  O16 O 0.50000 0.00000 0.26579 1.00000
  O17 O 0.16046 0.09470 0.50000 1.00000
  O18 O 0.83954 0.90530 0.50000 1.00000
  O19 O 0.09470 0.83954 0.00000 1.00000
  O20 O 0.90530 0.16046 0.00000 1.00000
  O21 O 0.16450 0.41016 0.50000 1.00000
  O22 O 0.83550 0.58984 0.50000 1.00000
  O23 O 0.41016 0.83550 0.00000 1.00000
  O24 O 0.58984 0.16450 0.00000 1.00000
  O25 O 0.93776 0.25512 0.40056 1.00000
  O26 O 0.06224 0.74488 0.40056 1.00000
  O27 O 0.25512 0.06224 0.90056 1.00000
  O28 O 0.74488 0.93776 0.90056 1.00000
  O29 O 0.06224 0.74488 0.59944 1.00000
  O30 O 0.93776 0.25512 0.59944 1.00000
  O31 O 0.74488 0.93776 0.09944 1.00000
  O32 O 0.25512 0.06224 0.09944 1.00000
获取直接链接