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Ce2MgTc

Alexandria ALEX

Alex-ID: agm005774081 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce2MgTc
Alex-ID
agm005774081
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
374.56
ų
Cell a
5.3194
Å
Cell b
7.0813
Å
Cell c
10.2268
Å
α angle
90.00
°
β angle
103.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgTc
Ce
8.00 · 50.0%
Mg
4.00 · 25.0%
Tc
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.0504
eV/atom
Corrected total energy
-96.1205
eV
Raw total energy
-96.1205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
20.6443
Total magnetisation
0.7540
μB

Additional Information

Prototype ID

ABC2_8995_spg14

Decomposition

CeMg3 CeMgTc Ce2Tc

Computed at

2023-07-12 10:59:27.580559

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: agm005774081).

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 agm005774081
data_agm005774081
_cell_length_a     5.31939
_cell_length_b     7.08126
_cell_length_c     10.22682
_cell_angle_alpha  90.00000
_cell_angle_beta   103.51181
_cell_angle_gamma  90.00000
_cell_volume       374.56148
_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 0.59720 0.36755 0.14794 1.00000
  Ce2 Ce 0.09720 0.13245 0.14794 1.00000
  Ce3 Ce 0.20899 0.90997 0.40889 1.00000
  Ce4 Ce 0.90280 0.86755 0.85206 1.00000
  Ce5 Ce 0.79101 0.09003 0.59111 1.00000
  Ce6 Ce 0.29101 0.40997 0.59111 1.00000
  Ce7 Ce 0.40280 0.63245 0.85206 1.00000
  Ce8 Ce 0.70899 0.59003 0.40889 1.00000
  Mg1 Mg 0.09015 0.62938 0.13820 1.00000
  Mg2 Mg 0.40985 0.12938 0.86180 1.00000
  Mg3 Mg 0.59015 0.87062 0.13820 1.00000
  Mg4 Mg 0.90985 0.37062 0.86180 1.00000
  Tc1 Tc 0.31611 0.85315 0.65155 1.00000
  Tc2 Tc 0.81611 0.64685 0.65155 1.00000
  Tc3 Tc 0.68389 0.14685 0.34845 1.00000
  Tc4 Tc 0.18389 0.35315 0.34845 1.00000
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