GdEr3

Traditional Materials TRA

MP-ID: mp-975612 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

GdEr3

MP-ID

mp-975612

Elements

Sites

Density

8.6488

g/cm³

Volume

253.06

Å³

Cell a

7.1413

Cell b

7.1412

Cell c

5.7299

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
28.87	3.0923	23.4	(2,0,-2,0)
28.87	3.0923	23.4	(0,2,-2,0)
28.87	3.0922	23.4	(2,-2,0,0)
31.22	2.8650	76.6	(0,0,0,2)
32.91	2.7213	100.0	(2,0,-2,1)
32.91	2.7213	100.0	(0,2,-2,1)
32.91	2.7213	100.0	(2,-2,0,1)
43.04	2.1016	16.0	(2,0,-2,2)
43.04	2.1016	16.0	(0,2,-2,2)
43.04	2.1016	16.0	(2,-2,0,2)
51.16	1.7853	19.4	(2,2,-4,0)
51.17	1.7853	19.4	(4,-2,-2,0)
51.17	1.7853	19.4	(2,-4,2,0)
56.64	1.6250	21.5	(2,0,-2,3)
56.64	1.6250	21.5	(0,2,-2,3)
56.64	1.6250	21.5	(2,-2,0,3)
59.82	1.5461	3.0	(4,0,-4,0)
59.82	1.5461	3.0	(0,4,-4,0)
59.82	1.5461	3.0	(4,-4,0,0)
61.17	1.5152	22.7	(2,2,-4,2)
61.17	1.5152	22.7	(4,-2,-2,2)
61.17	1.5152	22.7	(2,-4,2,2)
62.19	1.4928	16.2	(4,0,-4,1)
62.19	1.4927	16.2	(0,4,-4,1)

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Energy Properties

Formation Energy/atom

0.02113

eV/atom

Energy/atom

-36.27220

eV/atom

Energy above Hull

0.0211

eV/atom

Uncorrected Energy

-36.2722

eV/atom

Volume/atom

31.63

Å³

c/a Ratio

0.8024

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4075

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.001610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 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

0.707

Family

Binary Alloy

Matrix Element

Er · 0.750

Related Tasks

Related computation task IDs (2)

aaadvfph aaaekxlf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975612

Reference Citation

The crystal structure and related material properties of GdEr3 were obtained from the Materials Project database (MP-ID: mp-975612, 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_GdEr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14126751
_cell_length_b   7.14122856
_cell_length_c   5.72989439
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99932989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdEr3
_chemical_formula_sum   'Gd2 Er6'
_cell_volume   253.06286302
_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  0.33333740  0.66664454  0.75000000  1.0
  Gd  Gd1  1  0.66667432  0.33331359  0.25000000  1.0
  Er  Er2  1  0.16751855  0.33506587  0.25000000  1.0
  Er  Er3  1  0.66493286  0.83248707  0.25000000  1.0
  Er  Er4  1  0.16753448  0.83247251  0.25000000  1.0
  Er  Er5  1  0.83214686  0.66430827  0.75000000  1.0
  Er  Er6  1  0.33568731  0.16785787  0.75000000  1.0
  Er  Er7  1  0.83216723  0.16785029  0.75000000  1.0

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