导航

HEAS Data Platform · 材料科学计算数据库

Ba2ZrMnTe5

Alexandria ALEX

Alex-ID: agm005160686 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2ZrMnTe5
Alex-ID
agm005160686
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
612.47
ų
晶胞参数 a
4.6590
Å
晶胞参数 b
10.2214
Å
晶胞参数 c
13.2085
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.17
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2ZrMnTe5
Ba
4.00 · 22.2%
Zr
2.00 · 11.1%
Mn
2.00 · 11.1%
Te
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0696
eV/atom
形成能
-1.0562
eV/atom
校正后总能量
-93.5557
eV
原始总能量
-93.5557
eV

电子结构

间接带隙
0.0281
eV
直接带隙
0.0301
eV
费米能级态密度
3.4458
总磁矩
6.1051
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

ZrTe2 BaTe Mn MnTe2

计算时间

2023-01-16 09:45:17.368644

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: agm005160686).

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 agm005160686
data_agm005160686
_cell_length_a     4.65903
_cell_length_b     10.22136
_cell_length_c     13.20854
_cell_angle_alpha  89.99919
_cell_angle_beta   89.99997
_cell_angle_gamma  103.16837
_cell_volume       612.47216
_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
  Ba1 Ba 0.88807 0.77595 0.81577 1.00000
  Ba2 Ba 0.12002 0.23986 0.68977 1.00000
  Ba3 Ba 0.11193 0.22405 0.31578 1.00000
  Ba4 Ba 0.87998 0.76014 0.18976 1.00000
  Zr1 Zr 0.79859 0.59772 0.49722 1.00000
  Zr2 Zr 0.20140 0.40228 0.99722 1.00000
  Mn1 Mn 0.60041 0.19940 0.97667 1.00000
  Mn2 Mn 0.39959 0.80060 0.47666 1.00000
  Te1 Te 0.34588 0.69166 0.00452 1.00000
  Te2 Te 0.70709 0.41382 0.84948 1.00000
  Te3 Te 0.51773 0.03503 0.81066 1.00000
  Te4 Te 0.30894 0.61843 0.63725 1.00000
  Te5 Te 0.94713 0.89549 0.54264 1.00000
  Te6 Te 0.65412 0.30834 0.50452 1.00000
  Te7 Te 0.29291 0.58618 0.34948 1.00000
  Te8 Te 0.48228 0.96497 0.31065 1.00000
  Te9 Te 0.69106 0.38158 0.13725 1.00000
  Te10 Te 0.05287 0.10451 0.04264 1.00000
获取直接链接