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Ca2HoGaTe5

Alexandria ALEX

Alex-ID: agm005160177 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ca2HoGaTe5
Alex-ID
agm005160177
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
569.01
ų
Cell a
4.2816
Å
Cell b
10.1053
Å
Cell c
13.4567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HoGaTe5
Ca
4.00 · 22.2%
Ho
2.00 · 11.1%
Ga
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-1.1597
eV/atom
Corrected total energy
-75.5145
eV
Raw total energy
-75.5144
eV

Electronic Structure

Indirect band gap
0.6909
eV
Direct band gap
0.6909
eV
DOS at Fermi level
-0.1126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_279_spg36

Decomposition

Ca(Ga3Te5)2 Ho2Te3 CaTe

Computed at

2023-01-21 05:49:56.473237

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: agm005160177).

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 agm005160177
data_agm005160177
_cell_length_a     4.28156
_cell_length_b     10.10527
_cell_length_c     13.45667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.23067
_cell_volume       569.00594
_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 0.87630 0.75260 0.82239 1.00000
  Ca2 Ca 0.11943 0.23886 0.67743 1.00000
  Ca3 Ca 0.12370 0.24740 0.32239 1.00000
  Ca4 Ca 0.88057 0.76114 0.17743 1.00000
  Ho1 Ho 0.79584 0.59167 0.52343 1.00000
  Ho2 Ho 0.20416 0.40833 0.02343 1.00000
  Ga1 Ga 0.55964 0.11928 0.93626 1.00000
  Ga2 Ga 0.44036 0.88072 0.43626 1.00000
  Te1 Te 0.35666 0.71332 0.00352 1.00000
  Te2 Te 0.68576 0.37152 0.85809 1.00000
  Te3 Te 0.49722 0.99443 0.76685 1.00000
  Te4 Te 0.29198 0.58395 0.68175 1.00000
  Te5 Te 0.95603 0.91205 0.55426 1.00000
  Te6 Te 0.64334 0.28668 0.50352 1.00000
  Te7 Te 0.31424 0.62848 0.35809 1.00000
  Te8 Te 0.50278 0.00557 0.26685 1.00000
  Te9 Te 0.70802 0.41605 0.18175 1.00000
  Te10 Te 0.04397 0.08795 0.05426 1.00000
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