ErBi3

Traditional Materials TRA

MP-ID: mp-1184182 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ErBi3

MP-ID

mp-1184182

Elements

Sites

Density

10.8946

g/cm³

Volume

242.10

Å³

Cell a

6.8232

Cell b

6.8232

Cell c

6.0047

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
21.09	4.2117	1.7	(1,0,-1,1)
29.76	3.0023	31.1	(0,0,0,2)
30.25	2.9546	7.4	(2,-2,0,0)
30.25	2.9546	14.8	(2,0,-2,0)
33.81	2.6510	100.0	(2,0,-2,1)
42.95	2.1059	5.8	(2,-2,0,2)
42.95	2.1059	11.7	(2,0,-2,2)
53.74	1.7058	12.0	(4,-2,-2,0)
53.74	1.7058	6.0	(2,2,-4,0)
55.45	1.6571	25.1	(2,0,-2,3)
61.80	1.5012	4.1	(0,0,0,4)
62.64	1.4831	15.3	(4,-2,-2,2)
62.64	1.4831	7.7	(2,2,-4,2)
62.91	1.4773	1.9	(4,0,-4,0)
65.02	1.4345	5.1	(4,-4,0,1)
65.02	1.4345	10.2	(4,0,-4,1)
70.34	1.3383	4.2	(2,0,-2,4)
71.13	1.3255	1.3	(4,-4,0,2)
71.13	1.3255	2.6	(4,0,-4,2)
80.87	1.1886	2.9	(4,-4,0,3)
80.87	1.1886	5.7	(4,0,-4,3)
86.33	1.1269	10.1	(4,-2,-2,4)
87.32	1.1167	1.6	(6,-2,-4,0)
87.73	1.1125	7.4	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-0.39479

eV/atom

Energy/atom

-52.75286

eV/atom

Energy above Hull

0.1099

eV/atom

Uncorrected Energy

-4.3512

eV/atom

Volume/atom

30.26

Å³

c/a Ratio

0.8800

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.568

Family

Binary Alloy

Matrix Element

Bi · 0.750

Related Tasks

Related computation task IDs (5)

aaadblvf aaadpebi aaadvcuv aaaeqheq aaafbfaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184182

Reference Citation

The crystal structure and related material properties of ErBi3 were obtained from the Materials Project database (MP-ID: mp-1184182, 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_ErBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82324295
_cell_length_b   6.82324295
_cell_length_c   6.00464500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000917
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErBi3
_chemical_formula_sum   'Er2 Bi6'
_cell_volume   242.10268053
_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  0.33333300  0.66666700  0.75000000  1.0
  Er  Er1  1  0.66666700  0.33333300  0.25000000  1.0
  Bi  Bi2  1  0.17255400  0.34510800  0.25000000  1.0
  Bi  Bi3  1  0.65489200  0.82744600  0.25000000  1.0
  Bi  Bi4  1  0.17255400  0.82744600  0.25000000  1.0
  Bi  Bi5  1  0.82744600  0.65489200  0.75000000  1.0
  Bi  Bi6  1  0.34510800  0.17255400  0.75000000  1.0
  Bi  Bi7  1  0.82744600  0.17255400  0.75000000  1.0

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