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CaMn2Te

Alexandria ALEX

Alex-ID: agm002811882 · Space group: I-42d (#122)

Basic Information

Formula
CaMn2Te
Alex-ID
agm002811882
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
201.75
ų
Cell a
8.2179
Å
Cell b
8.2179
Å
Cell c
6.5339
Å
α angle
51.03
°
β angle
51.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn2Te
Ca
2.00 · 25.0%
Te
2.00 · 25.0%
Mn
4.00 · 50.0%

Energy & Stability

Energy above hull
1.1441
eV/atom
Formation energy
0.3186
eV/atom
Corrected total energy
-44.4170
eV
Raw total energy
-44.4170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
15.9828
Total magnetisation
15.7933
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mn CaTe

Computed at

2017-01-03 11:49:22

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: agm002811882).

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 agm002811882
data_agm002811882
_cell_length_a     8.21786
_cell_length_b     8.21786
_cell_length_c     6.53388
_cell_angle_alpha  51.03356
_cell_angle_beta   51.03356
_cell_angle_gamma  90.00000
_cell_volume       201.75388
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.67336 0.12500 0.25000 1.00000
  Mn2 Mn 0.07664 0.62500 0.25000 1.00000
  Mn3 Mn 0.37500 0.32664 0.75000 1.00000
  Mn4 Mn 0.87500 0.92336 0.75000 1.00000
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