Ba3Pm

Traditional Materials TRA

MP-ID: mp-1183371 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ba3Pm

MP-ID

mp-1183371

Elements

Sites

Density

4.3525

g/cm³

Volume

424.99

Å³

Cell a

8.5185

Cell b

8.5185

Cell c

6.7628

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
12.00	7.3772	1.4	(1,0,-1,0)
24.13	3.6886	34.8	(2,0,-2,0)
26.36	3.3814	37.6	(0,0,0,2)
27.55	3.2383	100.0	(2,0,-2,1)
27.55	3.2383	50.0	(2,-2,0,1)
36.03	2.4926	16.4	(2,0,-2,2)
36.03	2.4926	8.2	(2,-2,0,2)
42.45	2.1296	30.4	(4,-2,-2,0)
47.26	1.9235	33.9	(2,0,-2,3)
49.42	1.8443	4.8	(4,0,-4,0)
50.66	1.8020	36.2	(4,-2,-2,2)
51.35	1.7793	17.2	(4,0,-4,1)
51.35	1.7793	8.6	(4,-4,0,1)
54.26	1.6907	5.0	(0,0,0,4)
56.87	1.6191	6.3	(4,0,-4,2)
60.21	1.5369	5.5	(2,0,-2,4)
65.38	1.4274	12.6	(4,0,-4,3)
67.14	1.3942	1.3	(4,2,-6,0)
67.14	1.3942	2.5	(6,-2,-4,0)
68.75	1.3655	21.2	(6,-2,-4,1)
71.21	1.3241	13.2	(4,-2,-2,4)
73.47	1.2889	5.9	(6,-2,-4,2)
74.76	1.2699	8.8	(2,0,-2,5)
76.43	1.2463	2.7	(4,0,-4,4)

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Energy Properties

Formation Energy/atom

0.19080

eV/atom

Energy/atom

-2.43607

eV/atom

Energy above Hull

0.1908

eV/atom

Uncorrected Energy

-2.4361

eV/atom

Volume/atom

53.12

Å³

c/a Ratio

0.7939

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0983

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004940

μB/Å³

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

Score

0.514

Family

Binary Alloy

Matrix Element

Ba · 0.750

Related Tasks

Related computation task IDs (2)

aaadcbuz aaaduqll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183371

Reference Citation

The crystal structure and related material properties of Ba3Pm were obtained from the Materials Project database (MP-ID: mp-1183371, 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_Ba3Pm
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51846740
_cell_length_b   8.51846740
_cell_length_c   6.76276700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999536
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Pm
_chemical_formula_sum   'Ba6 Pm2'
_cell_volume   424.98931231
_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  0.82744400  0.17255600  0.75000000  1.0
  Ba  Ba1  1  0.34511200  0.17255600  0.75000000  1.0
  Ba  Ba2  1  0.82744400  0.65488800  0.75000000  1.0
  Ba  Ba3  1  0.17255600  0.82744400  0.25000000  1.0
  Ba  Ba4  1  0.65488800  0.82744400  0.25000000  1.0
  Ba  Ba5  1  0.17255600  0.34511200  0.25000000  1.0
  Pm  Pm6  1  0.66666700  0.33333300  0.25000000  1.0
  Pm  Pm7  1  0.33333300  0.66666700  0.75000000  1.0

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