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CaLaMn17C2

Alexandria ALEX

Alex-ID: agm021575005 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CaLaMn17C2
Alex-ID
agm021575005
Elements
4
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
268.50
ų
Cell a
6.4881
Å
Cell b
6.4881
Å
Cell c
6.4771
Å
α angle
83.88
°
β angle
83.88
°
γ angle
84.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaMn17C2
Ca
1.00 · 4.8%
La
1.00 · 4.8%
Mn
17.00 · 81.0%
C
2.00 · 9.5%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
0.0297
eV/atom
Corrected total energy
-180.6369
eV
Raw total energy
-180.6369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
22.4880
Total magnetisation
4.7213
μB

Additional Information

Prototype ID

ABC2D17_1_spg8

Decomposition

La(MnC)2 Mn Ca

Computed at

2024-11-07 00:57:00.261575

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: agm021575005).

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 agm021575005
data_agm021575005
_cell_length_a     6.48814
_cell_length_b     6.48814
_cell_length_c     6.47711
_cell_angle_alpha  83.87873
_cell_angle_beta   83.87873
_cell_angle_gamma  84.33221
_cell_volume       268.50482
_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
  Ca1 Ca 0.64404 0.64404 0.65737 1.00000
  La1 La 0.36039 0.36039 0.34545 1.00000
  Mn1 Mn 0.09690 0.09690 0.09488 1.00000
  Mn2 Mn 0.90337 0.90337 0.90499 1.00000
  Mn3 Mn 0.28335 0.00593 0.71949 1.00000
  Mn4 Mn 0.99070 0.71828 0.28056 1.00000
  Mn5 Mn 0.73066 0.26915 0.99867 1.00000
  Mn6 Mn 0.00593 0.28335 0.71949 1.00000
  Mn7 Mn 0.26915 0.73066 0.99867 1.00000
  Mn8 Mn 0.71828 0.99070 0.28056 1.00000
  Mn9 Mn 0.66762 0.12814 0.66269 1.00000
  Mn10 Mn 0.12814 0.66762 0.66269 1.00000
  Mn11 Mn 0.65462 0.65462 0.12452 1.00000
  Mn12 Mn 0.33632 0.86891 0.33819 1.00000
  Mn13 Mn 0.86891 0.33632 0.33819 1.00000
  Mn14 Mn 0.34708 0.34708 0.87092 1.00000
  Mn15 Mn 0.99799 0.50028 0.99909 1.00000
  Mn16 Mn 0.50028 0.99799 0.99909 1.00000
  Mn17 Mn 0.00071 0.00071 0.49859 1.00000
  C1 C 0.50333 0.99226 0.50295 1.00000
  C2 C 0.99226 0.50333 0.50295 1.00000
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