Navigation

HEAS Data Platform · Materials Science Database

Ce4MnGa

Alexandria ALEX

Alex-ID: agm005807428 · Space group: C2/c (#15)

Basic Information

Formula
Ce4MnGa
Alex-ID
agm005807428
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
276.26
ų
Cell a
5.7717
Å
Cell b
7.4351
Å
Cell c
7.4351
Å
α angle
113.30
°
β angle
100.56
°
γ angle
100.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4MnGa
Ce
8.00 · 66.7%
Mn
2.00 · 16.7%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.1379
eV/atom
Corrected total energy
-73.5237
eV
Raw total energy
-73.5237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
21.7945
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Ce2Ga Ce Mn

Computed at

2023-07-30 11:23:59.679274

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: agm005807428).

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 agm005807428
data_agm005807428
_cell_length_a     5.77168
_cell_length_b     7.43509
_cell_length_c     7.43509
_cell_angle_alpha  113.30098
_cell_angle_beta   100.56464
_cell_angle_gamma  100.56465
_cell_volume       276.26162
_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
  Ce1 Ce 0.83371 0.63248 0.81448 1.00000
  Ce2 Ce 0.07618 0.93503 0.30726 1.00000
  Ce3 Ce 0.66629 0.18552 0.36752 1.00000
  Ce4 Ce 0.42382 0.69274 0.06497 1.00000
  Ce5 Ce 0.57618 0.30726 0.93503 1.00000
  Ce6 Ce 0.33371 0.81448 0.63248 1.00000
  Ce7 Ce 0.92382 0.06497 0.69274 1.00000
  Ce8 Ce 0.16629 0.36752 0.18552 1.00000
  Mn1 Mn 0.25000 0.00580 0.99420 1.00000
  Mn2 Mn 0.75000 0.99420 0.00580 1.00000
  Ga1 Ga 0.75000 0.61271 0.38729 1.00000
  Ga2 Ga 0.25000 0.38729 0.61271 1.00000
Get direct link