Basic Information
Formula
Y(CrGe)6
MP-ID
mp-1104027
Elements
3
Sites
13
Density
7.3695
g/cm³
Volume
188.54
ų
Cell a
5.1140
Å
Cell b
5.1142
Å
Cell c
8.3237
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.26 | 2.7746 | 15.0 | (0,0,0,3) |
| 35.09 | 2.5571 | 76.4 | (1,1,-2,0) |
| 35.09 | 2.5570 | 38.2 | (2,-1,-1,0) |
| 38.28 | 2.3513 | 17.4 | (0,1,-1,3) |
| 38.28 | 2.3513 | 34.9 | (1,0,-1,3) |
| 40.74 | 2.2146 | 22.2 | (0,2,-2,0) |
| 40.75 | 2.2145 | 22.2 | (2,-2,0,0) |
| 40.75 | 2.2145 | 22.2 | (2,0,-2,0) |
| 41.44 | 2.1787 | 100.0 | (1,1,-2,2) |
| 41.45 | 2.1787 | 50.0 | (2,-1,-1,2) |
| 43.49 | 2.0809 | 38.9 | (0,0,0,4) |
| 46.45 | 1.9550 | 33.1 | (0,2,-2,2) |
| 46.45 | 1.9550 | 33.1 | (2,-2,0,2) |
| 46.45 | 1.9550 | 33.1 | (2,0,-2,2) |
| 48.32 | 1.8834 | 12.4 | (0,1,-1,4) |
| 48.33 | 1.8834 | 24.9 | (1,0,-1,4) |
| 48.41 | 1.8803 | 8.8 | (1,-2,1,3) |
| 48.41 | 1.8803 | 8.8 | (1,1,-2,3) |
| 48.41 | 1.8803 | 8.8 | (2,-1,-1,3) |
| 52.90 | 1.7308 | 7.2 | (0,2,-2,3) |
| 52.90 | 1.7308 | 14.3 | (2,0,-2,3) |
| 57.06 | 1.6140 | 6.1 | (1,1,-2,4) |
| 57.06 | 1.6140 | 3.0 | (2,-1,-1,4) |
| 61.11 | 1.5165 | 1.3 | (0,2,-2,4) |
Energy Properties
Formation Energy/atom
-0.13496
eV/atom
Energy/atom
-15.05692
eV/atom
Energy above Hull
0.0241
eV/atom
Uncorrected Energy
-7.2791
eV/atom
Volume/atom
14.50
ų
c/a Ratio
1.6276
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0186
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.462
Element Family
N/A
Solute Fraction
0.538
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.687
Family
Cr-rich Multi-Component
Matrix Element
Cr · 0.462
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1104027
Reference Citation
The crystal structure and related material properties of Y(CrGe)6 were obtained from the Materials Project database (MP-ID: mp-1104027, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Y(CrGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11400317
_cell_length_b 5.11422179
_cell_length_c 8.32366900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99859616
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(CrGe)6
_chemical_formula_sum 'Y1 Cr6 Ge6'
_cell_volume 188.53506207
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.99997800 0.00000000 0.00000000 1.0
Cr Cr1 1 0.49998600 0.00000000 0.25098100 1.0
Cr Cr2 1 0.49998700 0.49999900 0.25102800 1.0
Cr Cr3 1 0.99998800 0.50000100 0.25102800 1.0
Cr Cr4 1 0.49998600 0.00000000 0.74901900 1.0
Cr Cr5 1 0.49998700 0.49999900 0.74897200 1.0
Cr Cr6 1 0.99998800 0.50000100 0.74897200 1.0
Ge Ge7 1 0.33332400 0.66669300 0.00000000 1.0
Ge Ge8 1 0.66663100 0.33330700 0.00000000 1.0
Ge Ge9 1 0.33333900 0.66671700 0.50000000 1.0
Ge Ge10 1 0.66662300 0.33328300 0.50000000 1.0
Ge Ge11 1 0.99999000 0.00000000 0.34623700 1.0
Ge Ge12 1 0.99999000 0.00000000 0.65376300 1.0
