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ThPaMn

Alexandria ALEX

Alex-ID: agm005647928 · Space group: P2_1/c (#14)

Basic Information

Formula
ThPaMn
Alex-ID
agm005647928
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
286.25
ų
Cell a
5.8602
Å
Cell b
6.7685
Å
Cell c
7.4135
Å
α angle
103.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPaMn
Th
4.00 · 33.3%
Pa
4.00 · 33.3%
Mn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
0.0277
eV/atom
Corrected total energy
-104.0305
eV
Raw total energy
-104.0305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
16.0156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10824_spg14

Decomposition

Th PaMn

Computed at

2023-06-17 22:05:33.664603

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: agm005647928).

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 agm005647928
data_agm005647928
_cell_length_a     5.86022
_cell_length_b     6.76846
_cell_length_c     7.41345
_cell_angle_alpha  103.23179
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.24584
_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
  Th1 Th 0.38425 0.20815 0.89804 1.00000
  Th2 Th 0.61575 0.79185 0.10196 1.00000
  Th3 Th 0.88425 0.29185 0.60196 1.00000
  Th4 Th 0.11575 0.70815 0.39804 1.00000
  Pa1 Pa 0.85705 0.29474 0.13581 1.00000
  Pa2 Pa 0.64295 0.79474 0.63581 1.00000
  Pa3 Pa 0.14295 0.70526 0.86419 1.00000
  Pa4 Pa 0.35705 0.20526 0.36419 1.00000
  Mn1 Mn 0.41011 0.50761 0.67250 1.00000
  Mn2 Mn 0.58989 0.49239 0.32750 1.00000
  Mn3 Mn 0.08989 0.00761 0.17250 1.00000
  Mn4 Mn 0.91011 0.99239 0.82750 1.00000
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