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CeTm2ThP4

Alexandria ALEX

Alex-ID: agm034151651 · Space group: Imma (#74)

Basic Information

Formula
CeTm2ThP4
Alex-ID
agm034151651
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
371.94
ų
Cell a
8.0720
Å
Cell b
8.0720
Å
Cell c
8.0720
Å
α angle
120.09
°
β angle
119.90
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTm2ThP4
Ce
2.00 · 12.5%
Tm
4.00 · 25.0%
Th
2.00 · 12.5%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.5685
eV/atom
Corrected total energy
-112.9737
eV
Raw total energy
-112.9736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.4487
Total magnetisation
1.2999
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

Ce2ThP3 Tm5ThP6 CeThP2

Computed at

2025-02-28 15:26:23

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034151651).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm034151651
data_agm034151651
_cell_length_a     8.07198
_cell_length_b     8.07198
_cell_length_c     8.07198
_cell_angle_alpha  120.08681
_cell_angle_beta   119.89870
_cell_angle_gamma  90.01263
_cell_volume       371.93918
_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
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.00000 0.50000 1.00000
  Tm4 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  P1 P 0.25199 0.24637 0.00562 1.00000
  P2 P 0.74074 0.24637 0.49438 1.00000
  P3 P 0.25926 0.75363 0.50562 1.00000
  P4 P 0.74801 0.75363 0.99438 1.00000
  P5 P 0.25278 0.76024 0.00745 1.00000
  P6 P 0.25278 0.24533 0.49255 1.00000
  P7 P 0.74722 0.75467 0.50745 1.00000
  P8 P 0.74722 0.23976 0.99255 1.00000
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