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PmNdSm5Tm2

Alexandria ALEX

Alex-ID: agm005165495 · 空间群: Cmc2_1 (#36)

基础信息

化学式
PmNdSm5Tm2
Alex-ID
agm005165495
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
610.68
ų
晶胞参数 a
5.6706
Å
晶胞参数 b
10.5109
Å
晶胞参数 c
10.6403
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.65
°

组成

元素组成(原子分数)
组成信息
化学式
PmNdSm5Tm2
Pm
2.00 · 11.1%
Nd
2.00 · 11.1%
Sm
10.00 · 55.6%
Tm
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1722
eV/atom
形成能
0.1562
eV/atom
校正后总能量
-81.3554
eV
原始总能量
-81.3553
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
28.1904
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

NdSmTm4 Nd6SmTm2 Pm2Sm3Tm Sm

计算时间

2023-01-16 14:19:08.349653

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: agm005165495).

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 agm005165495
data_agm005165495
_cell_length_a     5.67063
_cell_length_b     10.51085
_cell_length_c     10.64029
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.64946
_cell_volume       610.68484
_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
  Pm1 Pm 0.79969 0.59937 0.51146 1.00000
  Pm2 Pm 0.20031 0.40063 0.01146 1.00000
  Nd1 Nd 0.58538 0.17076 0.94935 1.00000
  Nd2 Nd 0.41462 0.82924 0.44935 1.00000
  Sm1 Sm 0.39072 0.78144 0.02583 1.00000
  Sm2 Sm 0.71900 0.43799 0.81075 1.00000
  Sm3 Sm 0.47727 0.95455 0.73912 1.00000
  Sm4 Sm 0.29745 0.59491 0.70662 1.00000
  Sm5 Sm 0.98322 0.96643 0.52415 1.00000
  Sm6 Sm 0.60928 0.21856 0.52583 1.00000
  Sm7 Sm 0.28100 0.56201 0.31075 1.00000
  Sm8 Sm 0.52273 0.04545 0.23912 1.00000
  Sm9 Sm 0.70255 0.40509 0.20662 1.00000
  Sm10 Sm 0.01678 0.03357 0.02415 1.00000
  Tm1 Tm 0.88400 0.76799 0.82167 1.00000
  Tm2 Tm 0.11153 0.22306 0.73502 1.00000
  Tm3 Tm 0.11600 0.23201 0.32167 1.00000
  Tm4 Tm 0.88847 0.77694 0.23502 1.00000
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