Er5Ga3

传统材料 TRA

MP-ID: mp-11368 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Er5Ga3

MP-ID

mp-11368

Elements

Sites

Density

8.6226

g/cm³

Volume

402.67

Å³

Cell a

8.4823

Cell b

8.4823

Cell c

6.4624

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
12.05	7.3459	8.2	(1,0,-1,0)
12.05	7.3458	4.1	(1,-1,0,0)
20.95	4.2412	1.9	(1,1,-2,0)
20.95	4.2411	1.9	(2,-1,-1,0)
20.95	4.2411	1.9	(1,-2,1,0)
24.23	3.6729	17.2	(2,0,-2,0)
24.23	3.6729	17.2	(0,2,-2,0)
24.23	3.6729	17.2	(2,-2,0,0)
25.12	3.5458	19.4	(1,1,-2,1)
25.12	3.5457	38.9	(2,-1,-1,1)
27.61	3.2312	38.5	(0,0,0,2)
30.22	2.9577	65.0	(1,0,-1,2)
30.22	2.9577	32.5	(1,-1,0,2)
32.24	2.7765	38.7	(2,1,-3,0)
32.24	2.7765	19.3	(3,-1,-2,0)
32.24	2.7765	19.3	(1,-3,2,0)
32.24	2.7765	38.7	(3,-2,-1,0)
34.91	2.5702	100.0	(1,1,-2,2)
34.91	2.5702	100.0	(2,-1,-1,2)
34.91	2.5702	100.0	(1,-2,1,2)
35.18	2.5510	23.9	(2,1,-3,1)
35.18	2.5510	71.6	(2,1,-3,-1)
35.18	2.5510	47.7	(3,-1,-2,1)
35.18	2.5510	47.7	(1,-3,2,1)

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Energy Properties

Formation Energy/atom

-0.56994

eV/atom

Energy/atom

-26.06438

eV/atom

Energy above Hull

0.0317

eV/atom

Uncorrected Energy

-26.0644

eV/atom

Volume/atom

25.17

Å³

c/a Ratio

0.7619

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8161

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.004510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.658

Family

Binary Alloy

Matrix Element

Er · 0.625

Related Tasks

Related computation task IDs (5)

aaadnglw aaadrjyh aaaekvbr aaaeufln aaafrwwu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11368

Reference Citation

The crystal structure and related material properties of Er5Ga3 were obtained from the Materials Project database (MP-ID: mp-11368, 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_Er5Ga3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48225523
_cell_length_b   8.48225275
_cell_length_c   6.46238353
_cell_angle_alpha   90.00000062
_cell_angle_beta   89.99999862
_cell_angle_gamma   119.99945624
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Ga3
_chemical_formula_sum   'Er10 Ga6'
_cell_volume   402.66908285
_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
  Er  Er0  1  0.99999865  0.74740270  0.75000017  1.0
  Er  Er1  1  0.99999952  0.25259776  0.24999953  1.0
  Er  Er2  1  0.74740332  0.74740306  0.25000008  1.0
  Er  Er3  1  0.74740262  0.00000143  0.75000012  1.0
  Er  Er4  1  0.25259811  0.25259613  0.75000033  1.0
  Er  Er5  1  0.25259849  -0.00000005  0.24999980  1.0
  Er  Er6  1  0.33333416  0.66666552  0.50000071  1.0
  Er  Er7  1  0.66666608  0.33333450  0.00000163  1.0
  Er  Er8  1  0.66666562  0.33333434  0.49999836  1.0
  Er  Er9  1  0.33333409  0.66666559  0.99999875  1.0
  Ga  Ga10  1  0.39456231  -0.00000048  0.75000006  1.0
  Ga  Ga11  1  0.39456116  0.39456189  0.24999968  1.0
  Ga  Ga12  1  1.00000084  0.60543904  0.24999996  1.0
  Ga  Ga13  1  1.00000036  0.39456271  0.74999991  1.0
  Ga  Ga14  1  0.60543733  0.60543768  0.75000014  1.0
  Ga  Ga15  1  0.60543833  -0.00000083  0.24999977  1.0

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