ErPu3

传统材料 TRA

MP-ID: mp-1006258 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ErPu3

MP-ID

mp-1006258

Elements

Sites

Density

13.3867

g/cm³

Volume

223.09

Å³

Cell a

6.8450

Cell b

6.8450

Cell c

5.4982

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
14.94	5.9279	2.1	(1,0,-1,0)
22.05	4.0312	2.0	(1,0,-1,1)
30.15	2.9640	11.7	(2,-2,0,0)
30.15	2.9640	23.4	(2,0,-2,0)
32.57	2.7491	38.4	(0,0,0,2)
34.37	2.6090	50.0	(2,-2,0,1)
34.37	2.6090	100.0	(2,0,-2,1)
43.62	2.0749	1.6	(3,-1,-2,1)
44.97	2.0156	24.1	(2,0,-2,2)
53.55	1.7112	29.0	(4,-2,-2,0)
59.28	1.5588	32.4	(2,0,-2,3)
62.69	1.4820	1.5	(4,-4,0,0)
62.69	1.4820	3.0	(4,0,-4,0)
64.10	1.4528	22.8	(4,-2,-2,2)
64.10	1.4528	11.4	(2,2,-4,2)
65.20	1.4309	24.3	(4,0,-4,1)
68.23	1.3745	4.8	(0,0,0,4)
72.45	1.3045	2.0	(4,-4,0,2)
72.45	1.3045	4.0	(4,0,-4,2)
76.37	1.2470	5.2	(2,0,-2,4)
83.98	1.1524	4.2	(4,-4,0,3)
83.98	1.1524	8.3	(4,0,-4,3)
86.97	1.1203	2.6	(6,-2,-4,0)
86.97	1.1203	1.3	(4,2,-6,0)

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Energy Properties

Formation Energy/atom

0.18801

eV/atom

Energy/atom

-73.06061

eV/atom

Energy above Hull

0.1880

eV/atom

Uncorrected Energy

-11.6548

eV/atom

Volume/atom

27.89

Å³

c/a Ratio

0.8032

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

35.8821

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.160840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pu · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.516

Family

Binary Alloy

Matrix Element

Pu · 0.750

Related Tasks

Related computation task IDs (3)

aaacfqmr aaaduqbj aaaeflus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006258

Reference Citation

The crystal structure and related material properties of ErPu3 were obtained from the Materials Project database (MP-ID: mp-1006258, 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_ErPu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84495842
_cell_length_b   6.84495842
_cell_length_c   5.49816200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000405
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErPu3
_chemical_formula_sum   'Er2 Pu6'
_cell_volume   223.09496788
_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
  Pu  Pu2  1  0.16400500  0.32801100  0.25000000  1.0
  Pu  Pu3  1  0.67198900  0.83599500  0.25000000  1.0
  Pu  Pu4  1  0.16400500  0.83599500  0.25000000  1.0
  Pu  Pu5  1  0.83599500  0.67198900  0.75000000  1.0
  Pu  Pu6  1  0.32801100  0.16400500  0.75000000  1.0
  Pu  Pu7  1  0.83599500  0.16400500  0.75000000  1.0

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