Basic Information
Formula
Er(FeGe)6
MP-ID
mp-1104963
Elements
3
Sites
13
Density
8.4702
g/cm³
Volume
183.92
ų
Cell a
5.1141
Å
Cell b
5.1141
Å
Cell c
8.1201
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 |
|---|---|---|---|
| 10.90 | 8.1201 | 12.5 | (0,0,0,1) |
| 20.05 | 4.4290 | 3.0 | (1,0,-1,0) |
| 21.89 | 4.0600 | 1.1 | (0,0,0,2) |
| 22.87 | 3.8882 | 14.8 | (1,0,-1,1) |
| 29.85 | 2.9928 | 7.8 | (1,0,-1,2) |
| 33.10 | 2.7067 | 15.3 | (0,0,0,3) |
| 35.09 | 2.5571 | 100.0 | (2,-1,-1,0) |
| 36.85 | 2.4390 | 4.4 | (2,-1,-1,1) |
| 39.00 | 2.3096 | 58.1 | (1,0,-1,3) |
| 40.75 | 2.2145 | 47.2 | (2,0,-2,0) |
| 40.75 | 2.2145 | 23.6 | (2,-2,0,0) |
| 41.75 | 2.1637 | 46.4 | (1,1,-2,2) |
| 41.75 | 2.1637 | 92.7 | (2,-1,-1,2) |
| 42.30 | 2.1365 | 2.0 | (2,0,-2,1) |
| 42.30 | 2.1365 | 1.0 | (2,-2,0,1) |
| 44.64 | 2.0300 | 33.6 | (0,0,0,4) |
| 46.72 | 1.9441 | 52.7 | (2,0,-2,2) |
| 49.01 | 1.8588 | 30.1 | (2,-1,-1,3) |
| 49.39 | 1.8454 | 13.5 | (1,0,-1,4) |
| 53.46 | 1.7139 | 23.4 | (2,0,-2,3) |
| 56.10 | 1.6395 | 2.8 | (3,-1,-2,1) |
| 58.01 | 1.5899 | 10.9 | (2,-1,-1,4) |
| 59.75 | 1.5476 | 2.0 | (3,-1,-2,2) |
| 60.74 | 1.5247 | 3.6 | (1,0,-1,5) |
Energy Properties
Formation Energy/atom
-0.27782
eV/atom
Energy/atom
-6.67213
eV/atom
Energy above Hull
0.0013
eV/atom
Uncorrected Energy
-6.6721
eV/atom
Volume/atom
14.15
ų
c/a Ratio
1.5878
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
10.5146
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.057170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.462
Element Family
N/A
Solute Fraction
0.538
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.691
Family
Fe-rich Multi-Component
Matrix Element
Fe · 0.462
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1104963
Reference Citation
The crystal structure and related material properties of Er(FeGe)6 were obtained from the Materials Project database (MP-ID: mp-1104963, 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_Er(FeGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11413500
_cell_length_b 5.11413490
_cell_length_c 8.12007500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999419
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(FeGe)6
_chemical_formula_sum 'Er1 Fe6 Ge6'
_cell_volume 183.92258629
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.50000000 0.74979400 1.0
Fe Fe2 1 0.50000000 0.00000000 0.74979400 1.0
Fe Fe3 1 0.00000000 0.50000000 0.74979400 1.0
Fe Fe4 1 0.50000000 0.50000000 0.25020600 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25020600 1.0
Fe Fe6 1 0.00000000 0.50000000 0.25020600 1.0
Ge Ge7 1 0.66666700 0.33333300 0.00000000 1.0
Ge Ge8 1 0.33333300 0.66666700 0.00000000 1.0
Ge Ge9 1 0.66666700 0.33333300 0.50000000 1.0
Ge Ge10 1 0.33333300 0.66666700 0.50000000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.65384200 1.0
Ge Ge12 1 0.00000000 0.00000000 0.34615800 1.0
