Basic Information
Formula
ErCo4B
MP-ID
mp-1103089
Elements
3
Sites
12
Density
9.3977
g/cm³
Volume
146.24
ų
Cell a
4.9672
Å
Cell b
4.9672
Å
Cell c
6.8438
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 |
|---|---|---|---|
| 20.65 | 4.3017 | 19.2 | (1,0,-1,0) |
| 26.04 | 3.4219 | 4.2 | (0,0,0,2) |
| 33.46 | 2.6780 | 94.8 | (1,0,-1,2) |
| 36.17 | 2.4836 | 33.6 | (2,-1,-1,0) |
| 38.56 | 2.3346 | 3.0 | (1,-2,1,1) |
| 38.56 | 2.3346 | 6.0 | (2,-1,-1,1) |
| 39.50 | 2.2813 | 9.1 | (0,0,0,3) |
| 42.01 | 2.1509 | 73.6 | (2,0,-2,0) |
| 44.14 | 2.0519 | 4.3 | (2,-2,0,1) |
| 44.14 | 2.0519 | 2.1 | (2,0,-2,1) |
| 44.98 | 2.0154 | 5.5 | (1,0,-1,3) |
| 45.11 | 2.0100 | 100.0 | (2,-1,-1,2) |
| 53.56 | 1.7110 | 13.6 | (0,0,0,4) |
| 56.61 | 1.6259 | 3.3 | (3,-1,-2,0) |
| 58.01 | 1.5898 | 5.6 | (1,0,-1,4) |
| 59.02 | 1.5650 | 3.0 | (2,-2,0,3) |
| 59.02 | 1.5650 | 1.5 | (2,0,-2,3) |
| 63.33 | 1.4686 | 30.1 | (3,-1,-2,2) |
| 65.05 | 1.4339 | 4.0 | (3,-3,0,0) |
| 65.05 | 1.4339 | 2.0 | (3,0,-3,0) |
| 66.34 | 1.4090 | 4.9 | (1,-2,1,4) |
| 66.34 | 1.4090 | 9.9 | (2,-1,-1,4) |
| 66.64 | 1.4034 | 1.1 | (3,-3,0,1) |
| 70.30 | 1.3390 | 5.8 | (2,-2,0,4) |
Energy Properties
Formation Energy/atom
-0.30183
eV/atom
Energy/atom
-6.93196
eV/atom
Energy above Hull
0.0154
eV/atom
Uncorrected Energy
-6.9320
eV/atom
Volume/atom
12.19
ų
c/a Ratio
1.3778
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.2993
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.049910
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.167
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.740
Family
Co-based Alloy
Matrix Element
Co · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1103089
Reference Citation
The crystal structure and related material properties of ErCo4B were obtained from the Materials Project database (MP-ID: mp-1103089, 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_ErCo4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96718900
_cell_length_b 4.96718937
_cell_length_c 6.84384300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000418
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCo4B
_chemical_formula_sum 'Er2 Co8 B2'
_cell_volume 146.23524403
_cell_formula_units_Z 2
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
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Co Co2 1 0.66666700 0.33333300 0.00000000 1.0
Co Co3 1 0.33333300 0.66666700 0.00000000 1.0
Co Co4 1 0.50000000 0.50000000 0.71187100 1.0
Co Co5 1 0.50000000 0.00000000 0.71187100 1.0
Co Co6 1 0.00000000 0.50000000 0.71187100 1.0
Co Co7 1 0.50000000 0.50000000 0.28812900 1.0
Co Co8 1 0.50000000 0.00000000 0.28812900 1.0
Co Co9 1 0.00000000 0.50000000 0.28812900 1.0
B B10 1 0.66666700 0.33333300 0.50000000 1.0
B B11 1 0.33333300 0.66666700 0.50000000 1.0
