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AcLa(TmAs2)2

Alexandria ALEX

Alex-ID: agm004862385 · Space group: P2/m (#10)

Basic Information

Formula
AcLa(TmAs2)2
Alex-ID
agm004862385
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
219.68
ų
Cell a
4.2702
Å
Cell b
7.3808
Å
Cell c
7.3936
Å
α angle
70.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa(TmAs2)2
Ac
1.00 · 12.5%
La
1.00 · 12.5%
Tm
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-1.4811
eV/atom
Corrected total energy
-48.4255
eV
Raw total energy
-48.4255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
0.7979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

AcAs LaAs TmAs

Computed at

2022-07-13 06:57:54.053632

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: agm004862385).

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 agm004862385
data_agm004862385
_cell_length_a     4.27020
_cell_length_b     7.38083
_cell_length_c     7.39360
_cell_angle_alpha  70.51590
_cell_angle_beta   89.99975
_cell_angle_gamma  89.99972
_cell_volume       219.68421
_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 0.50000 0.50000 1.00000 1.00000
  La1 La 0.00000 0.49999 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 1.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.77366 0.73775 1.00000
  As2 As 1.00000 0.22634 0.26224 1.00000
  As3 As 0.50000 0.77010 0.24758 1.00000
  As4 As 0.50000 0.22990 0.75242 1.00000
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