Ba3Pr

传统材料 TRA

MP-ID: mp-1183368 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ba3Pr

MP-ID

mp-1183368

Elements

Sites

Density

4.3015

g/cm³

Volume

426.87

Å³

Cell a

8.5435

Cell b

8.5435

Cell c

6.7530

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
24.06	3.6994	23.3	(2,0,-2,0)
26.40	3.3765	24.8	(0,0,0,2)
27.49	3.2445	100.0	(2,0,-2,1)
36.01	2.4939	16.3	(2,0,-2,2)
42.32	2.1359	20.4	(4,-2,-2,0)
47.27	1.9230	22.4	(2,0,-2,3)
49.26	1.8497	3.2	(4,0,-4,0)
50.57	1.8051	24.2	(4,-2,-2,2)
51.21	1.7840	17.4	(4,0,-4,1)
54.34	1.6883	3.3	(0,0,0,4)
56.75	1.6222	4.2	(4,0,-4,2)
60.26	1.5359	3.6	(2,0,-2,4)
65.29	1.4291	8.4	(4,0,-4,3)
66.92	1.3983	1.7	(6,-2,-4,0)
68.53	1.3692	14.3	(6,-2,-4,1)
71.19	1.3245	8.8	(4,-2,-2,4)
73.28	1.2919	1.3	(4,2,-6,2)
73.28	1.2919	2.6	(6,-2,-4,2)
74.84	1.2687	5.8	(2,0,-2,5)
76.38	1.2470	1.8	(4,0,-4,4)
77.39	1.2331	3.4	(6,0,-6,0)
80.94	1.1878	9.1	(6,-2,-4,3)
83.45	1.1583	5.6	(6,0,-6,2)
89.94	1.0908	3.7	(4,0,-4,5)

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Energy Properties

Formation Energy/atom

0.17478

eV/atom

Energy/atom

-2.46332

eV/atom

Energy above Hull

0.1748

eV/atom

Uncorrected Energy

-2.4633

eV/atom

Volume/atom

53.36

Å³

c/a Ratio

0.7904

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1492

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.525

Family

Binary Alloy

Matrix Element

Ba · 0.750

Related Tasks

Related computation task IDs (2)

aaadbasj aaadulrs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183368

Reference Citation

The crystal structure and related material properties of Ba3Pr were obtained from the Materials Project database (MP-ID: mp-1183368, 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_Ba3Pr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54345383
_cell_length_b   8.54345383
_cell_length_c   6.75304300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999866
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Pr
_chemical_formula_sum   'Ba6 Pr2'
_cell_volume   426.87144666
_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  0.17196800  0.34393600  0.25000000  1.0
  Ba  Ba1  1  0.65606400  0.82803200  0.25000000  1.0
  Ba  Ba2  1  0.17196800  0.82803200  0.25000000  1.0
  Ba  Ba3  1  0.82803200  0.65606400  0.75000000  1.0
  Ba  Ba4  1  0.34393600  0.17196800  0.75000000  1.0
  Ba  Ba5  1  0.82803200  0.17196800  0.75000000  1.0
  Pr  Pr6  1  0.33333300  0.66666700  0.75000000  1.0
  Pr  Pr7  1  0.66666700  0.33333300  0.25000000  1.0

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