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Er4GeC

Alexandria ALEX

Alex-ID: agm003733368 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Er4GeC
Alex-ID
agm003733368
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
283.34
ų
Cell a
4.8542
Å
Cell b
6.5636
Å
Cell c
9.2182
Å
α angle
90.00
°
β angle
105.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4GeC
Er
8.00 · 66.7%
Ge
2.00 · 16.7%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1671
eV/atom
Formation energy
-0.3532
eV/atom
Corrected total energy
-68.4235
eV
Raw total energy
-68.4235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
11.8359
Total magnetisation
0.0195
μB

Additional Information

Prototype ID

ABC4_221_spg11

Decomposition

Er15Ge9C Er Er2C

Computed at

2022-04-18 08:04:38.995638

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: agm003733368).

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 agm003733368
data_agm003733368
_cell_length_a     4.85417
_cell_length_b     6.56358
_cell_length_c     9.21825
_cell_angle_alpha  90.00000
_cell_angle_beta   105.26545
_cell_angle_gamma  90.00000
_cell_volume       283.33723
_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
  Er1 Er 0.90881 0.27564 0.81761 1.00000
  Er2 Er 0.09119 0.77564 0.18239 1.00000
  Er3 Er 0.46748 0.92681 0.93497 1.00000
  Er4 Er 0.53252 0.42681 0.06503 1.00000
  Er5 Er 0.70598 0.57026 0.41195 1.00000
  Er6 Er 0.29402 0.07026 0.58805 1.00000
  Er7 Er 0.66741 0.06360 0.33481 1.00000
  Er8 Er 0.33259 0.56360 0.66519 1.00000
  Ge1 Ge 0.85678 0.82788 0.71356 1.00000
  Ge2 Ge 0.14322 0.32788 0.28644 1.00000
  C1 C 0.58954 0.76922 0.17909 1.00000
  C2 C 0.41046 0.26922 0.82091 1.00000
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