MgTa

Traditional Materials TRA

MP-ID: mp-978258 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

MgTa

MP-ID

mp-978258

Elements

Sites

Density

8.8271

g/cm³

Volume

77.22

Å³

Cell a

2.8625

Cell b

4.8738

Cell c

5.5353

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

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
16.01	5.5353	100.0	(0,0,1)
24.33	3.6579	62.1	(0,1,1)
31.25	2.8625	36.9	(1,0,0)
35.30	2.5426	49.0	(1,0,1)
36.88	2.4369	42.7	(0,2,0)
37.37	2.4067	81.8	(0,1,2)
40.00	2.2543	66.8	(1,1,1)
40.44	2.2303	20.5	(0,2,1)
49.10	1.8556	21.6	(1,2,0)
49.39	1.8451	3.9	(0,0,3)
49.48	1.8421	42.3	(1,1,2)
51.98	1.7593	32.8	(1,2,1)
53.07	1.7256	11.4	(0,1,3)
59.28	1.5589	5.6	(0,3,1)
59.62	1.5508	9.8	(1,0,3)
62.89	1.4778	19.0	(1,1,3)
63.21	1.4710	3.8	(0,2,3)
65.18	1.4312	8.1	(2,0,0)
66.77	1.4011	15.0	(0,3,2)
67.61	1.3857	4.6	(2,0,1)
67.71	1.3838	7.0	(0,0,4)
68.54	1.3690	13.7	(1,3,1)
70.68	1.3328	6.7	(2,1,1)
72.20	1.3084	11.0	(1,2,3)

Get direct link

Energy Properties

Formation Energy/atom

0.34885

eV/atom

Energy/atom

-6.39985

eV/atom

Energy above Hull

0.3489

eV/atom

Uncorrected Energy

-6.3998

eV/atom

Volume/atom

19.31

Å³

c/a Ratio

1.9338

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacfnoi aaadymfn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978258

Reference Citation

The crystal structure and related material properties of MgTa were obtained from the Materials Project database (MP-ID: mp-978258, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MgTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86245400
_cell_length_b   4.87382600
_cell_length_c   5.53530600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTa
_chemical_formula_sum   'Mg2 Ta2'
_cell_volume   77.22362264
_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
  Mg  Mg0  1  0.00000000  0.75000000  0.14249900  1.0
  Mg  Mg1  1  0.00000000  0.25000000  0.85750100  1.0
  Ta  Ta2  1  0.50000000  0.25000000  0.37935800  1.0
  Ta  Ta3  1  0.50000000  0.75000000  0.62064200  1.0

Get direct link