MgPa3

Traditional Materials TRA

MP-ID: mp-976742 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

MgPa3

MP-ID

mp-976742

Elements

Sites

Density

12.3630

g/cm³

Volume

96.36

Å³

Cell a

5.6150

Cell b

5.6150

Cell c

5.6150

α Angle

131.81

β Angle

131.81

γ Angle

70.53

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
19.36	4.5847	7.8	(1,1,-1)
21.67	4.1005	24.1	(1,0,-1)
27.51	3.2417	6.8	(1,-1,0)
33.87	2.6469	100.0	(2,0,-1)
35.29	2.5431	7.3	(2,1,-2)
39.30	2.2924	16.8	(2,2,-2)
39.31	2.2922	33.6	(1,-1,1)
44.17	2.0503	4.0	(2,0,-2)
45.32	2.0008	7.4	(2,-1,-1)
48.65	1.8717	3.0	(3,1,-2)
53.84	1.7027	2.3	(3,2,-3)
53.84	1.7027	4.5	(3,0,-2)
56.80	1.6209	23.6	(3,1,-3)
56.80	1.6209	11.8	(2,-2,0)
60.59	1.5282	1.6	(3,-1,-1)
61.52	1.5074	1.5	(2,-1,-2)
64.25	1.4497	1.4	(2,-2,1)
67.79	1.3823	14.0	(3,3,-4)
67.80	1.3823	28.0	(3,-1,-2)
68.67	1.3669	2.2	(4,1,-3)
68.67	1.3668	1.1	(3,0,-3)
71.25	1.3235	12.1	(4,0,-2)
75.48	1.2595	1.7	(3,-2,-1)
77.98	1.2253	1.6	(4,0,-3)

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Energy Properties

Formation Energy/atom

0.19947

eV/atom

Energy/atom

-58.48487

eV/atom

Energy above Hull

0.1995

eV/atom

Uncorrected Energy

-7.3366

eV/atom

Volume/atom

24.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0281

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pa · 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

0.588

Family

Binary Alloy

Matrix Element

Pa · 0.750

Related Tasks

Related computation task IDs (2)

aaacdpat aaadawxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976742

Reference Citation

The crystal structure and related material properties of MgPa3 were obtained from the Materials Project database (MP-ID: mp-976742, 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_MgPa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61502658
_cell_length_b   5.61502658
_cell_length_c   5.61502658
_cell_angle_alpha   131.81219280
_cell_angle_beta   131.81219280
_cell_angle_gamma   70.52581016
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPa3
_chemical_formula_sum   'Mg1 Pa3'
_cell_volume   96.35953318
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0
  Pa  Pa1  1  0.50000000  0.50000000  0.00000000  1.0
  Pa  Pa2  1  0.75000000  0.25000000  0.50000000  1.0
  Pa  Pa3  1  0.25000000  0.75000000  0.50000000  1.0

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