Nd(SiAg)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31204 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Nd(SiAg)2

MP-ID

mp-31204

Elements

Sites

Density

7.2334

g/cm³

Volume

95.53

Å³

Cell a

4.2286

Cell b

4.2286

Cell c

6.1225

α Angle

110.20

β Angle

110.20

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
16.59	5.3427	6.5	(0,0,1)
22.61	3.9319	18.9	(1,0,0)
22.61	3.9319	6.3	(1,0,-1)
32.88	2.7242	30.0	(1,0,1)
33.55	2.6714	24.6	(0,0,2)
34.37	2.6093	33.3	(1,1,0)
34.37	2.6093	100.0	(1,-1,1)
42.77	2.1143	22.4	(0,2,-1)
42.77	2.1143	22.4	(2,0,-1)
45.53	1.9921	1.7	(1,1,1)
45.53	1.9921	5.2	(1,-1,2)
47.68	1.9073	7.1	(1,0,2)
47.68	1.9073	7.1	(1,0,-3)
48.91	1.8622	2.6	(1,2,-1)
48.91	1.8622	4.3	(2,1,-2)
54.97	1.6703	3.4	(2,1,0)
54.97	1.6703	8.6	(2,-1,1)
54.97	1.6703	1.7	(2,1,-3)
55.42	1.6579	11.3	(2,0,1)
55.42	1.6579	11.3	(2,0,-3)
60.51	1.5301	9.6	(1,1,2)
60.51	1.5301	9.6	(1,-1,-3)
62.08	1.4951	14.3	(2,2,-2)
64.95	1.4358	2.2	(1,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.46865

eV/atom

Energy/atom

-18.40410

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.4041

eV/atom

Volume/atom

19.11

Å³

c/a Ratio

1.4479

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.400

Element Family

N/A

Solute Fraction

0.600

Interstitial Fraction

0.400

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Si-rich Multi-Component

Matrix Element

Si · 0.400

Related Tasks

Related computation task IDs (5)

aaadmmut aaadswlz aaaehisg aaaeuski aaafjkji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31204

Reference Citation

The crystal structure and related material properties of Nd(SiAg)2 were obtained from the Materials Project database (MP-ID: mp-31204, 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_Nd(SiAg)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22862617
_cell_length_b   4.22862687
_cell_length_c   6.12250038
_cell_angle_alpha   110.20223742
_cell_angle_beta   110.20222878
_cell_angle_gamma   89.99999933
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(SiAg)2
_chemical_formula_sum   'Nd1 Si2 Ag2'
_cell_volume   95.53421752
_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
  Nd  Nd0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Si  Si1  1  0.60836461  0.60836461  0.21672922  1.0
  Si  Si2  1  0.39163539  0.39163539  0.78326978  1.0
  Ag  Ag3  1  0.25000000  0.75000000  0.50000000  1.0
  Ag  Ag4  1  0.75000000  0.25000000  0.50000000  1.0

Get direct link