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TmMnAs3

Alexandria ALEX

Alex-ID: agm005883554 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
TmMnAs3
Alex-ID
agm005883554
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
369.96
ų
Cell a
5.5033
Å
Cell b
5.6497
Å
Cell c
11.8990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMnAs3
Tm
4.00 · 20.0%
Mn
4.00 · 20.0%
As
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.6633
eV/atom
Corrected total energy
-123.6237
eV
Raw total energy
-123.6237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.2698
Total magnetisation
9.0550
μB

Additional Information

Prototype ID

ABC3_5010_spg13

Decomposition

MnAs2 TmAs

Computed at

2023-07-04 17:49:08.652863

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: agm005883554).

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 agm005883554
data_agm005883554
_cell_length_a     5.50326
_cell_length_b     5.64973
_cell_length_c     11.89898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.96190
_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
  Tm1 Tm 0.75000 0.49558 0.68713 1.00000
  Tm2 Tm 0.25000 0.50442 0.31287 1.00000
  Tm3 Tm 0.75000 0.99558 0.31287 1.00000
  Tm4 Tm 0.25000 0.00442 0.68713 1.00000
  Mn1 Mn 0.50000 0.25000 0.09001 1.00000
  Mn2 Mn 0.00000 0.75000 0.90999 1.00000
  Mn3 Mn 0.50000 0.75000 0.90999 1.00000
  Mn4 Mn 0.00000 0.25000 0.09001 1.00000
  As1 As 0.00000 0.25000 0.49840 1.00000
  As2 As 0.50000 0.75000 0.50160 1.00000
  As3 As 0.00000 0.75000 0.50160 1.00000
  As4 As 0.50000 0.25000 0.49840 1.00000
  As5 As 0.25000 0.10999 0.93081 1.00000
  As6 As 0.75000 0.89001 0.06919 1.00000
  As7 As 0.25000 0.60999 0.06919 1.00000
  As8 As 0.75000 0.39001 0.93081 1.00000
  As9 As 0.25000 0.50080 0.77647 1.00000
  As10 As 0.75000 0.49920 0.22353 1.00000
  As11 As 0.25000 0.00080 0.22353 1.00000
  As12 As 0.75000 0.99920 0.77647 1.00000
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