GdMn3

Traditional Materials TRA

MP-ID: mp-976591 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GdMn3

MP-ID

mp-976591

Elements

Sites

Density

8.0340

g/cm³

Volume

133.13

Å³

Cell a

5.9307

Cell b

5.9307

Cell c

4.3707

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
26.78	3.3286	47.7	(1,0,-1,1)
30.14	2.9653	21.6	(2,-1,-1,0)
34.94	2.5681	24.8	(2,0,-2,0)
40.75	2.2142	100.0	(2,0,-2,1)
41.31	2.1853	24.2	(0,0,0,2)
46.80	1.9413	12.8	(3,-1,-2,0)
51.51	1.7741	5.4	(3,-1,-2,1)
51.98	1.7592	9.8	(2,-1,-1,2)
53.53	1.7120	2.6	(3,0,-3,0)
55.19	1.6643	12.7	(2,0,-2,2)
57.84	1.5941	5.4	(3,0,-3,1)
62.66	1.4827	13.5	(4,-2,-2,0)
64.17	1.4513	9.7	(3,-1,-2,2)
65.53	1.4245	1.1	(4,-1,-3,0)
66.74	1.4016	3.9	(1,0,-1,3)
69.39	1.3544	13.3	(4,-1,-3,1)
69.78	1.3477	2.5	(3,0,-3,2)
73.80	1.2840	2.3	(4,0,-4,0)
74.94	1.2672	15.3	(2,0,-2,3)
77.48	1.2320	8.7	(4,0,-4,1)
77.85	1.2269	14.1	(4,-2,-2,2)
80.48	1.1934	1.2	(4,-1,-3,2)
82.84	1.1652	1.6	(3,-1,-2,3)
85.32	1.1377	6.7	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

1.91303

eV/atom

Energy/atom

-19.94872

eV/atom

Energy above Hull

1.9130

eV/atom

Uncorrected Energy

-8.4775

eV/atom

Volume/atom

16.64

Å³

c/a Ratio

0.7370

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3926

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.025480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 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

0.686

Family

Binary Alloy

Matrix Element

Mn · 0.750

Related Tasks

Related computation task IDs (5)

aaadedzk aaadoehn aaadumxf aaaeqfrk aaafbacm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976591

Reference Citation

The crystal structure and related material properties of GdMn3 were obtained from the Materials Project database (MP-ID: mp-976591, 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…

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Raw CIF Data

# generated using pymatgen
data_GdMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93067593
_cell_length_b   5.93067593
_cell_length_c   4.37068300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999925
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdMn3
_chemical_formula_sum   'Gd2 Mn6'
_cell_volume   133.13380096
_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
  Gd  Gd0  1  0.33333300  0.66666700  0.75000000  1.0
  Gd  Gd1  1  0.66666700  0.33333300  0.25000000  1.0
  Mn  Mn2  1  0.13795700  0.27591400  0.25000000  1.0
  Mn  Mn3  1  0.72408600  0.86204300  0.25000000  1.0
  Mn  Mn4  1  0.13795700  0.86204300  0.25000000  1.0
  Mn  Mn5  1  0.86204300  0.72408600  0.75000000  1.0
  Mn  Mn6  1  0.27591400  0.13795700  0.75000000  1.0
  Mn  Mn7  1  0.86204300  0.13795700  0.75000000  1.0

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