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Ac3(LaPm)2

Alexandria ALEX

Alex-ID: agm005552257 · Space group: Cmmm (#65)

Basic Information

Formula
Ac3(LaPm)2
Alex-ID
agm005552257
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
276.90
ų
Cell a
5.7415
Å
Cell b
3.7872
Å
Cell c
13.0539
Å
α angle
90.00
°
β angle
77.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(LaPm)2
Ac
3.00 · 42.9%
La
2.00 · 28.6%
Pm
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
0.0320
eV/atom
Corrected total energy
-31.4577
eV
Raw total energy
-31.4577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_200_spg65

Decomposition

LaPm Ac

Computed at

2023-06-07 08:55:53.550978

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: agm005552257).

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 agm005552257
data_agm005552257
_cell_length_a     5.74149
_cell_length_b     3.78719
_cell_length_c     13.05390
_cell_angle_alpha  90.00000
_cell_angle_beta   77.29599
_cell_angle_gamma  90.00000
_cell_volume       276.89674
_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
  Ac1 Ac 0.84774 0.00000 0.30453 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.15226 0.00000 0.69547 1.00000
  La1 La 0.57344 0.50000 0.85312 1.00000
  La2 La 0.42656 0.50000 0.14688 1.00000
  Pm1 Pm 0.71494 0.50000 0.57012 1.00000
  Pm2 Pm 0.28506 0.50000 0.42988 1.00000
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