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PrThFe14C

Alexandria ALEX

Alex-ID: agm024028042 · 空间群: P4_2/mnm (#136)

Alexandria Database API

基础信息

化学式
PrThFe14C
Alex-ID
agm024028042
元素数
4
位点数
68
空间群
P4_2/mnm (#136)
晶系
tetragonal
体积
920.42
ų
晶胞参数 a
8.7879
Å
晶胞参数 b
8.7879
Å
晶胞参数 c
11.9184
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
PrThFe14C
Pr
4.00 · 5.9%
Th
4.00 · 5.9%
Fe
56.00 · 82.4%
C
4.00 · 5.9%

能量与稳定性

凸包上方能量
0.0219
eV/atom
形成能
-0.0242
eV/atom
校正后总能量
-561.2781
eV
原始总能量
-561.2781
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0120
eV
费米能级态密度
54.7521
总磁矩
120.0562
μB

其他信息

原型 ID

ABCD14_0_spg136

分解产物

ThFe5 PrFeC Fe

计算时间

2024-10-26 15:44:46.036029

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: agm024028042).

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 agm024028042
data_agm024028042
_cell_length_a     8.78789
_cell_length_b     8.78789
_cell_length_c     11.91835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       920.41783
_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
  Pr1 Pr 0.23708 0.76292 0.50000 1.00000
  Pr2 Pr 0.76292 0.23708 0.50000 1.00000
  Pr3 Pr 0.26292 0.26292 0.00000 1.00000
  Pr4 Pr 0.73708 0.73708 0.00000 1.00000
  Th1 Th 0.64646 0.64646 0.50000 1.00000
  Th2 Th 0.35354 0.35354 0.50000 1.00000
  Th3 Th 0.85354 0.14646 0.00000 1.00000
  Th4 Th 0.14646 0.85354 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.10762 1.00000
  Fe2 Fe 0.00000 0.00000 0.60762 1.00000
  Fe3 Fe 0.50000 0.50000 0.89238 1.00000
  Fe4 Fe 0.00000 0.00000 0.39238 1.00000
  Fe5 Fe 0.14087 0.53568 0.32294 1.00000
  Fe6 Fe 0.85913 0.46432 0.32294 1.00000
  Fe7 Fe 0.35913 0.03568 0.82294 1.00000
  Fe8 Fe 0.64087 0.96432 0.82294 1.00000
  Fe9 Fe 0.85913 0.46432 0.67706 1.00000
  Fe10 Fe 0.14087 0.53568 0.67706 1.00000
  Fe11 Fe 0.64087 0.96432 0.17706 1.00000
  Fe12 Fe 0.35913 0.03568 0.17706 1.00000
  Fe13 Fe 0.53568 0.14087 0.32294 1.00000
  Fe14 Fe 0.46432 0.85913 0.32294 1.00000
  Fe15 Fe 0.03568 0.35913 0.82294 1.00000
  Fe16 Fe 0.96432 0.64087 0.82294 1.00000
  Fe17 Fe 0.46432 0.85913 0.67706 1.00000
  Fe18 Fe 0.53568 0.14087 0.67706 1.00000
  Fe19 Fe 0.96432 0.64087 0.17706 1.00000
  Fe20 Fe 0.03568 0.35913 0.17706 1.00000
  Fe21 Fe 0.93419 0.72543 0.37812 1.00000
  Fe22 Fe 0.06581 0.27457 0.37812 1.00000
  Fe23 Fe 0.56581 0.22543 0.87812 1.00000
  Fe24 Fe 0.43419 0.77457 0.87812 1.00000
  Fe25 Fe 0.06581 0.27457 0.62188 1.00000
  Fe26 Fe 0.93419 0.72543 0.62188 1.00000
  Fe27 Fe 0.43419 0.77457 0.12188 1.00000
  Fe28 Fe 0.56581 0.22543 0.12188 1.00000
  Fe29 Fe 0.72543 0.93419 0.37812 1.00000
  Fe30 Fe 0.27457 0.06581 0.37812 1.00000
  Fe31 Fe 0.22543 0.56581 0.87812 1.00000
  Fe32 Fe 0.77457 0.43419 0.87812 1.00000
  Fe33 Fe 0.27457 0.06581 0.62188 1.00000
  Fe34 Fe 0.72543 0.93419 0.62188 1.00000
  Fe35 Fe 0.77457 0.43419 0.12188 1.00000
  Fe36 Fe 0.22543 0.56581 0.12188 1.00000
  Fe37 Fe 0.18233 0.81767 0.25488 1.00000
  Fe38 Fe 0.81767 0.18233 0.25488 1.00000
  Fe39 Fe 0.31767 0.31767 0.75488 1.00000
  Fe40 Fe 0.68233 0.68233 0.75488 1.00000
  Fe41 Fe 0.81767 0.18233 0.74512 1.00000
  Fe42 Fe 0.18233 0.81767 0.74512 1.00000
  Fe43 Fe 0.68233 0.68233 0.24512 1.00000
  Fe44 Fe 0.31767 0.31767 0.24512 1.00000
  Fe45 Fe 0.40238 0.59762 0.29363 1.00000
  Fe46 Fe 0.59762 0.40238 0.29363 1.00000
  Fe47 Fe 0.09762 0.09762 0.79363 1.00000
  Fe48 Fe 0.90238 0.90238 0.79363 1.00000
  Fe49 Fe 0.59762 0.40238 0.70637 1.00000
  Fe50 Fe 0.40238 0.59762 0.70637 1.00000
  Fe51 Fe 0.90238 0.90238 0.20637 1.00000
  Fe52 Fe 0.09762 0.09762 0.20637 1.00000
  Fe53 Fe 0.00000 0.50000 0.50000 1.00000
  Fe54 Fe 0.50000 0.00000 0.00000 1.00000
  Fe55 Fe 0.50000 0.00000 0.50000 1.00000
  Fe56 Fe 0.00000 0.50000 0.00000 1.00000
  C1 C 0.87637 0.87637 0.50000 1.00000
  C2 C 0.12363 0.12363 0.50000 1.00000
  C3 C 0.62363 0.37637 0.00000 1.00000
  C4 C 0.37637 0.62363 0.00000 1.00000
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