BaEu3

Traditional Materials TRA

MP-ID: mp-1183388 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaEu3

MP-ID

mp-1183388

Elements

Sites

Density

5.0213

g/cm³

Volume

392.35

Å³

Cell a

8.2487

Cell b

8.2487

Cell c

6.6584

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
24.93	3.5718	22.9	(2,0,-2,0)
26.78	3.3292	25.7	(0,0,0,2)
28.36	3.1475	100.0	(2,0,-2,1)
36.91	2.4354	11.1	(2,0,-2,2)
36.91	2.4354	5.5	(2,-2,0,2)
43.90	2.0622	20.3	(4,-2,-2,0)
48.28	1.8852	23.1	(2,0,-2,3)
51.15	1.7859	3.2	(4,0,-4,0)
52.18	1.7531	8.1	(2,2,-4,2)
52.18	1.7531	16.2	(4,-2,-2,2)
53.09	1.7249	11.5	(4,0,-4,1)
53.09	1.7249	5.8	(4,-4,0,1)
55.18	1.6646	3.4	(0,0,0,4)
58.66	1.5738	2.9	(4,0,-4,2)
58.66	1.5738	1.4	(4,-4,0,2)
61.45	1.5088	3.7	(2,0,-2,4)
67.29	1.3914	5.7	(4,0,-4,3)
67.29	1.3914	2.8	(4,-4,0,3)
69.65	1.3500	1.7	(6,-2,-4,0)
71.28	1.3231	9.6	(6,-2,-4,1)
71.28	1.3231	4.8	(6,-4,-2,1)
73.05	1.2953	9.0	(4,-2,-2,4)
76.08	1.2511	2.7	(6,-2,-4,2)
76.08	1.2511	1.3	(6,-4,-2,2)

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Energy Properties

Formation Energy/atom

0.06133

eV/atom

Energy/atom

-8.13450

eV/atom

Energy above Hull

0.0613

eV/atom

Uncorrected Energy

-8.1345

eV/atom

Volume/atom

49.04

Å³

c/a Ratio

0.8072

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

45.9774

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.117180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Eu · 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

0.600

Family

Binary Alloy

Matrix Element

Eu · 0.750

Related Tasks

Related computation task IDs (2)

aaadvjlp aaaeawov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183388

Reference Citation

The crystal structure and related material properties of BaEu3 were obtained from the Materials Project database (MP-ID: mp-1183388, 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_BaEu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24872714
_cell_length_b   8.24872714
_cell_length_c   6.65840200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999308
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaEu3
_chemical_formula_sum   'Ba2 Eu6'
_cell_volume   392.35080618
_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  0.33333300  0.66666700  0.75000000  1.0
  Ba  Ba1  1  0.66666700  0.33333300  0.25000000  1.0
  Eu  Eu2  1  0.16427700  0.32855500  0.25000000  1.0
  Eu  Eu3  1  0.67144500  0.83572300  0.25000000  1.0
  Eu  Eu4  1  0.16427700  0.83572300  0.25000000  1.0
  Eu  Eu5  1  0.83572300  0.67144500  0.75000000  1.0
  Eu  Eu6  1  0.32855500  0.16427700  0.75000000  1.0
  Eu  Eu7  1  0.83572300  0.16427700  0.75000000  1.0

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