Ba3Er
Traditional Materials TRAMP-ID: mp-1183359 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ba3Er
MP-ID
mp-1183359
Elements
2
Sites
8
Density
4.6575
g/cm³
Volume
413.03
ų
Cell a
8.4200
Å
Cell b
8.4200
Å
Cell c
6.7272
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 12.14 | 7.2919 | 1.5 | (1,0,-1,0) |
| 24.41 | 3.6460 | 23.1 | (2,0,-2,0) |
| 26.50 | 3.3636 | 25.3 | (0,0,0,2) |
| 27.83 | 3.2054 | 100.0 | (2,0,-2,1) |
| 36.34 | 2.4722 | 16.4 | (2,0,-2,2) |
| 42.97 | 2.1050 | 20.2 | (4,-2,-2,0) |
| 47.61 | 1.9101 | 22.8 | (2,0,-2,3) |
| 50.03 | 1.8230 | 3.2 | (4,0,-4,0) |
| 51.19 | 1.7844 | 24.2 | (4,-2,-2,2) |
| 51.97 | 1.7595 | 17.2 | (4,0,-4,1) |
| 54.57 | 1.6818 | 3.4 | (0,0,0,4) |
| 57.50 | 1.6027 | 2.8 | (4,0,-4,2) |
| 57.50 | 1.6027 | 1.4 | (4,-4,0,2) |
| 60.64 | 1.5272 | 3.7 | (2,0,-2,4) |
| 66.05 | 1.4145 | 8.4 | (4,0,-4,3) |
| 68.03 | 1.3780 | 2.5 | (6,-2,-4,0) |
| 69.65 | 1.3500 | 4.7 | (4,2,-6,1) |
| 69.65 | 1.3500 | 9.4 | (6,-2,-4,1) |
| 71.85 | 1.3139 | 8.9 | (4,-2,-2,4) |
| 74.39 | 1.2752 | 3.9 | (6,-2,-4,2) |
| 75.29 | 1.2622 | 5.9 | (2,0,-2,5) |
| 77.17 | 1.2361 | 1.8 | (4,0,-4,4) |
| 78.74 | 1.2153 | 3.3 | (6,0,-6,0) |
| 82.09 | 1.1741 | 9.2 | (6,-2,-4,3) |
Energy Properties
Formation Energy/atom
0.23378
eV/atom
Energy/atom
-2.34738
eV/atom
Energy above Hull
0.2338
eV/atom
Uncorrected Energy
-2.3474
eV/atom
Volume/atom
51.63
ų
c/a Ratio
0.7990
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2895
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000700
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.486
Family
Binary Alloy
Matrix Element
Ba · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183359
Reference Citation
The crystal structure and related material properties of Ba3Er were obtained from the Materials Project database (MP-ID: mp-1183359, 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_Ba3Er
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41995978
_cell_length_b 8.41995978
_cell_length_c 6.72719800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999824
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Er
_chemical_formula_sum 'Ba6 Er2'
_cell_volume 413.03312511
_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
Ba Ba0 1 0.17219000 0.34438100 0.25000000 1.0
Ba Ba1 1 0.65561900 0.82781000 0.25000000 1.0
Ba Ba2 1 0.17219000 0.82781000 0.25000000 1.0
Ba Ba3 1 0.82781000 0.65561900 0.75000000 1.0
Ba Ba4 1 0.34438100 0.17219000 0.75000000 1.0
Ba Ba5 1 0.82781000 0.17219000 0.75000000 1.0
Er Er6 1 0.33333300 0.66666700 0.75000000 1.0
Er Er7 1 0.66666700 0.33333300 0.25000000 1.0
